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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-17.038247
Energy at 298.15K 
HF Energy-16.832214
Nuclear repulsion energy18.683202
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 MP2/CEP-121G
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' 3312 3233 24.44      
2 A' 3166 3090 36.28      
3 A' 3014 2941 52.19      
4 A' 1614 1575 3.09      
5 A' 1451 1416 0.60      
6 A' 1353 1320 37.69      
7 A' 1072 1046 47.40      
8 A" 1171 1143 71.93      
9 A" 1084 1058 9.89      

Unscaled Zero Point Vibrational Energy (zpe) 8617.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8410.8 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 MP2/CEP-121G
ABC
6.47308 1.08110 0.92638

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.075 0.598 0.000
N2 0.075 -0.724 0.000
H3 -0.827 1.231 0.000
H4 1.043 1.105 0.000
H5 -0.892 -1.107 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32171.10241.09321.9600
N21.32172.15342.06961.0402
H31.10242.15341.87462.3394
H41.09322.06961.87462.9393
H51.96001.04022.33942.9393

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 111.607 N2 C1 H3 125.094
N2 C1 H4 117.654 H3 C1 H4 117.251
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability