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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: mPW1PW91/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/cc-pVDZ
 hartrees
Energy at 0K-94.605507
Energy at 298.15K 
HF Energy-94.605507
Nuclear repulsion energy32.864647
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3446 3303 1.41      
2 A' 3146 3015 37.54      
3 A' 3042 2915 44.25      
4 A' 1748 1675 25.18      
5 A' 1483 1421 4.41      
6 A' 1373 1315 44.04      
7 A' 1068 1024 32.32      
8 A" 1175 1126 43.59      
9 A" 1093 1048 14.61      

Unscaled Zero Point Vibrational Energy (zpe) 8786.8 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 8420.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/cc-pVDZ
ABC
6.50180 1.16406 0.98730

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is Cs

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