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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.499033
Energy at 298.15K 
HF Energy-94.067478
Nuclear repulsion energy33.011161
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/6-311+G(3df,2p)
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' 3510 3510 0.47      
2 A' 3189 3189 22.55      
3 A' 3091 3091 36.71      
4 A' 1722 1722 15.41      
5 A' 1508 1508 7.47      
6 A' 1393 1393 36.80      
7 A' 1085 1085 35.71      
8 A" 1175 1175 43.47      
9 A" 1104 1104 16.48      

Unscaled Zero Point Vibrational Energy (zpe) 8888.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8888.5 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=FULL/6-311+G(3df,2p)
ABC
6.64290 1.16846 0.99368

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.585 0.000
N2 0.056 -0.683 0.000
H3 -0.843 1.200 0.000
H4 1.007 1.109 0.000
H5 -0.896 -1.040 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26741.08941.08531.8836
N21.26742.08612.02791.0175
H31.08942.08611.85192.2406
H41.08532.02791.85192.8705
H51.88361.01752.24062.8705

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.575 N2 C1 H3 124.368
N2 C1 H4 118.870 H3 C1 H4 116.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability