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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-94.337339
Energy at 298.15K-94.340317
HF Energy-94.026437
Nuclear repulsion energy32.705666
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' 3420 3257 6.83      
2 A' 3191 3039 36.30      
3 A' 3086 2939 39.08      
4 A' 1723 1641 15.91      
5 A' 1518 1446 4.46      
6 A' 1414 1346 42.35      
7 A' 1095 1043 36.83      
8 A" 1178 1121 53.05      
9 A" 1090 1038 12.28      

Unscaled Zero Point Vibrational Energy (zpe) 8857.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8434.5 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
6.54756 1.14554 0.97496

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 0.056 0.589 0.000
N2 0.056 -0.689 0.000
H3 -0.840 1.227 0.000
H4 1.013 1.118 0.000
H5 -0.902 -1.058 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27841.09961.09371.9052
N21.27842.11522.04521.0261
H31.09962.11521.85632.2856
H41.09372.04521.85632.8986
H51.90521.02612.28562.8986

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 111.053 N2 C1 H3 125.449
N2 C1 H4 118.915 H3 C1 H4 115.636
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability