return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-94.204813
Energy at 298.15K 
HF Energy-93.978154
Nuclear repulsion energy32.315795
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 QCISD/6-31G
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' 3340 3219 18.92      
2 A' 3163 3048 35.83      
3 A' 3037 2927 41.27      
4 A' 1673 1612 7.51      
5 A' 1500 1446 3.42      
6 A' 1384 1334 52.10      
7 A' 1087 1048 50.18      
8 A" 1164 1122 61.23      
9 A" 1083 1043 15.39      

Unscaled Zero Point Vibrational Energy (zpe) 8716.0 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 8398.8 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 QCISD/6-31G
ABC
6.63290 1.10524 0.94738

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.603 0.000
N2 0.055 -0.696 0.000
H3 -0.840 1.244 0.000
H4 1.017 1.123 0.000
H5 -0.893 -1.110 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.29961.10101.09331.9579
N21.29962.13682.05821.0343
H31.10102.13681.86102.3542
H41.09332.05821.86102.9384
H51.95791.03432.35422.9384

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 113.560 N2 C1 H3 125.580
N2 C1 H4 118.407 H3 C1 H4 116.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability