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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-94.344122
Energy at 298.15K 
HF Energy-94.026670
Nuclear repulsion energy32.748393
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=FULL/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' 3427 3255 6.54      
2 A' 3197 3037 35.02      
3 A' 3092 2937 37.68      
4 A' 1731 1645 15.11      
5 A' 1523 1447 4.18      
6 A' 1415 1344 41.90      
7 A' 1098 1043 37.06      
8 A" 1181 1121 52.79      
9 A" 1092 1038 13.07      

Unscaled Zero Point Vibrational Energy (zpe) 8878.2 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 8432.6 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=FULL/6-31G*
ABC
6.55129 1.14938 0.97783

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.589 0.000
N2 0.056 -0.689 0.000
H3 -0.839 1.222 0.000
H4 1.015 1.111 0.000
H5 -0.910 -1.040 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27801.09691.09161.8935
N21.27802.11072.03941.0278
H31.09692.11071.85772.2628
H41.09162.03941.85772.8862
H51.89351.02782.26282.8862

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.940 N2 C1 H3 125.261
N2 C1 H4 118.571 H3 C1 H4 116.168
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability