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: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-94.398454
Energy at 298.15K 
HF Energy-94.063971
Nuclear repulsion energy33.011347
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 MP3/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3519 3291 2.18      
2 A' 3224 3015 30.84      
3 A' 3121 2919 33.89      
4 A' 1745 1631 14.83      
5 A' 1539 1440 4.57      
6 A' 1424 1332 30.60      
7 A' 1103 1031 35.14      
8 A" 1189 1112 48.62      
9 A" 1109 1037 11.29      

Unscaled Zero Point Vibrational Energy (zpe) 8986.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8404.2 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 MP3/TZVP
ABC
6.61790 1.16983 0.99411

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.584 0.000
N2 0.057 -0.684 0.000
H3 -0.840 1.203 0.000
H4 1.007 1.107 0.000
H5 -0.903 -1.026 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26771.08971.08511.8743
N21.26772.08892.02761.0185
H31.08972.08891.85002.2300
H41.08512.02761.85002.8635
H51.87431.01852.23002.8635

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.657 N2 C1 H3 124.606
N2 C1 H4 118.833 H3 C1 H4 116.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability