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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-94.341236
Energy at 298.15K 
HF Energy-94.037303
Nuclear repulsion energy32.565816
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 MP2/cc-pVDZ
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' 3455 3291 1.33      
2 A' 3203 3050 35.52      
3 A' 3090 2943 38.16      
4 A' 1683 1603 11.79      
5 A' 1488 1418 1.88      
6 A' 1377 1312 37.34      
7 A' 1073 1022 33.69      
8 A" 1177 1121 45.72      
9 A" 1083 1032 11.29      

Unscaled Zero Point Vibrational Energy (zpe) 8814.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8395.9 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 MP2/cc-pVDZ
ABC
6.41757 1.13956 0.96772

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.590 0.000
N2 0.057 -0.695 0.000
H3 -0.843 1.232 0.000
H4 1.025 1.114 0.000
H5 -0.923 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28561.10531.10081.8846
N21.28562.12702.05251.0319
H31.10532.12701.87182.2528
H41.10082.05251.87182.8893
H51.88461.03192.25282.8893

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 108.317 N2 C1 H3 125.475
N2 C1 H4 118.441 H3 C1 H4 116.084
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability