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: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-94.396872
Energy at 298.15K 
HF Energy-94.044707
Nuclear repulsion energy32.435064
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 MP4/6-31G*
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' 3398 3320        
2 A' 3182 3108        
3 A' 3069 2999        
4 A' 1686 1647        
5 A' 1502 1467        
6 A' 1403 1370        
7 A' 1086 1061        
8 A" 1172 1145        
9 A" 1074 1049        

Unscaled Zero Point Vibrational Energy (zpe) 8786.0 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 8583.1 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 MP4/aug-cc-pVDZ
ABC
6.40854 1.12715 0.95856

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.596 0.000
N2 0.057 -0.697 0.000
H3 -0.853 1.224 0.000
H4 1.025 1.120 0.000
H5 -0.916 -1.040 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.29361.10561.10071.9039
N21.29362.12592.05921.0316
H31.10562.12591.88102.2649
H41.10072.05921.88102.9042
H51.90391.03162.26492.9042

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.412 N2 C1 H3 124.588
N2 C1 H4 118.425 H3 C1 H4 116.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability