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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-94.313006
Energy at 298.15K 
HF Energy-94.027464
Nuclear repulsion energy32.905720
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 CISD/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' 3510 3250 3.41      
2 A' 3248 3007 36.67      
3 A' 3144 2911 36.77      
4 A' 1777 1646 20.20      
5 A' 1551 1436 5.44      
6 A' 1434 1328 43.12      
7 A' 1112 1030 38.17      
8 A" 1206 1116 55.48      
9 A" 1125 1042 12.40      

Unscaled Zero Point Vibrational Energy (zpe) 9054.4 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 8382.5 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 CISD/6-31G*
ABC
6.62353 1.16006 0.98716

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

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 -0.837 1.215 0.000
H4 1.010 1.110 0.000
H5 -0.902 -1.040 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27111.09301.08801.8873
N21.27112.10012.03251.0221
H31.09302.10011.85002.2561
H41.08802.03251.85002.8770
H51.88731.02212.25612.8770

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.298 N2 C1 H3 125.167
N2 C1 H4 118.785 H3 C1 H4 116.047
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability