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/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-94.422468
Energy at 298.15K 
HF Energy-94.068234
Nuclear repulsion energy33.178452
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/cc-pVTZ
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' 3573 3311 0.40      
2 A' 3233 2995 28.10      
3 A' 3136 2906 34.38      
4 A' 1778 1648 18.59      
5 A' 1540 1427 7.81      
6 A' 1424 1319 42.20      
7 A' 1106 1025 36.72      
8 A" 1208 1120 47.69      
9 A" 1147 1063 14.69      

Unscaled Zero Point Vibrational Energy (zpe) 9072.7 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 8405.9 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/cc-pVTZ
ABC
6.69320 1.18138 1.00414

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.581 0.000
N2 0.056 -0.679 0.000
H3 -0.839 1.195 0.000
H4 1.003 1.105 0.000
H5 -0.893 -1.031 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26021.08581.08211.8709
N21.26022.07712.01971.0123
H31.08582.07711.84462.2269
H41.08212.01971.84462.8562
H51.87091.01232.22692.8562

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.355 N2 C1 H3 124.430
N2 C1 H4 118.955 H3 C1 H4 116.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability