transition mode of the molecule does not look like an H-transfer #300
Description
Reported by Claus Nielsen / Oslo :
... The problem appears then to be in iMolpro. In iMolpro the transition mode looks like a rotation of the molecule and not an H-transfer...
his input:
***,CH3NHOO Doublet. CH3NHOO_D_TS_CH2NH-HOO. B3LYP.
gprint,basis
basis=cc-pVDZ;
memory,512,m
symmetry,nosym
! ZMAT
R12= 1.02949832 ANG
R23= 1.34614767 ANG
A123= 110.37566537 DEG
R34= 1.10249300 ANG
A234= 115.06668727 DEG
D1234= 160.49406071 DEG
R35= 1.10586352 ANG
A235= 121.38023724 DEG
D1235= 14.91572369 DEG
R36= 1.28799700 ANG
A236= 98.76761815 DEG
D1236= -93.32712660 DEG
R67= 1.35876258 ANG
A367= 144.67267448 DEG
D2367= 8.50907612 DEG
R78= 1.24538509 ANG
A678= 99.19898808 DEG
D3678= -2.74827845 DEG
geometry={
H1
N2 H1 r12
C3 N2 r23 H1 a123
H4 C3 r34 N2 a234 H1 d1234
H5 C3 r35 N2 a235 H1 d1235
H6 C3 r36 N2 a236 H1 d1236
O7 H6 r67 C3 a367 N2 d2367
O8 O7 r78 H6 a678 C3 d3678}
{df-uks,b3lyp; orbital,2100.2}
{optg,root=2}
{frequencies,print=hessian}
There is one imaginary mode at
Imaginary Vibration Wavenumber
Nr [1/cm]
1 922.01
In gmolpro, this mode looks like an H-transfer, but not in imolpro.
The other modes look okay in imolpro.