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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-93.716195
Energy at 298.15K 
HF Energy-93.491941
Nuclear repulsion energy32.408864
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/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' 3241 3115 22.59      
2 A' 3129 3007 34.15      
3 A' 3018 2901 40.08      
4 A' 1669 1604 3.57      
5 A' 1502 1443 0.15      
6 A' 1389 1335 62.82      
7 A' 1105 1062 49.84      
8 A" 1175 1129 49.85      
9 A" 1087 1045 17.55      

Unscaled Zero Point Vibrational Energy (zpe) 8657.5 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 8320.7 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/3-21G*
ABC
6.63968 1.11435 0.95421

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.598 0.000
N2 0.055 -0.695 0.000
H3 -0.830 1.248 0.000
H4 1.014 1.121 0.000
H5 -0.904 -1.095 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.29351.09831.09141.9463
N21.29352.13542.05301.0396
H31.09832.13541.84852.3440
H41.09142.05301.84852.9303
H51.94631.03962.34402.9303

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 112.613 N2 C1 H3 126.259
N2 C1 H4 118.577 H3 C1 H4 115.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability