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: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-93.697479
Energy at 298.15K 
HF Energy-93.493303
Nuclear repulsion energy32.639453
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 CID/3-21G
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' 3333 3105 14.88      
2 A' 3193 2975 35.92      
3 A' 3087 2876 33.04      
4 A' 1717 1599 4.87      
5 A' 1549 1443 1.61      
6 A' 1421 1323 62.13      
7 A' 1125 1048 49.95      
8 A" 1207 1124 52.00      
9 A" 1122 1045 20.46      

Unscaled Zero Point Vibrational Energy (zpe) 8876.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8269.2 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 CID/3-21G
ABC
6.71718 1.13159 0.96844

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.594 0.000
N2 0.055 -0.689 0.000
H3 -0.830 1.236 0.000
H4 1.008 1.117 0.000
H5 -0.896 -1.094 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28241.09321.08691.9368
N21.28242.11812.04141.0335
H31.09322.11811.84142.3304
H41.08692.04141.84142.9171
H51.93681.03352.33042.9171

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 113.072 N2 C1 H3 125.966
N2 C1 H4 118.763 H3 C1 H4 115.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability