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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD/aug-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 CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-94.463058
Energy at 298.15K 
HF Energy-94.069459
Nuclear repulsion energy32.940509
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 CCSD/aug-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' 3478 3324 0.86      
2 A' 3173 3032 22.54      
3 A' 3076 2940 36.20      
4 A' 1710 1634 14.97      
5 A' 1497 1431 6.77      
6 A' 1390 1329 38.01      
7 A' 1081 1033 34.31      
8 A" 1167 1116 42.41      
9 A" 1097 1048 16.23      

Unscaled Zero Point Vibrational Energy (zpe) 8834.0 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8443.5 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 CCSD/aug-cc-pVTZ
ABC
6.61065 1.16342 0.98931

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.586 0.000
N2 0.056 -0.685 0.000
H3 -0.844 1.202 0.000
H4 1.009 1.109 0.000
H5 -0.899 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27101.09071.08661.8848
N21.27102.09032.03111.0190
H31.09072.09031.85532.2406
H41.08662.03111.85532.8728
H51.88481.01902.24062.8728

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.301 N2 C1 H3 124.347
N2 C1 H4 118.766 H3 C1 H4 116.888
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability