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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-94.381094
Energy at 298.15K-94.384015
HF Energy-94.022428
Nuclear repulsion energy32.955719
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/Def2TZVPP
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' 3638 3461 34.96 72.91 0.68 0.81
2 A' 3489 3320 0.04 208.03 0.20 0.33
3 A' 3000 2855 91.13 143.73 0.44 0.61
4 A' 1693 1611 20.01 9.93 0.58 0.73
5 A' 1459 1388 12.31 17.69 0.26 0.41
6 A' 1406 1338 17.37 1.55 0.72 0.84
7 A' 1076 1024 19.06 5.24 0.48 0.65
8 A" 1187 1129 10.69 1.59 0.75 0.86
9 A" 821 781 156.30 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8884.0 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 8453.1 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/Def2TZVPP
ABC
6.85588 1.13933 0.97698

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.786 0.000
N2 0.063 -0.524 0.000
H3 -0.998 1.085 0.000
H4 -0.758 -1.118 0.000
H5 0.942 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30921.10222.07362.0053
N21.30921.92701.01391.0082
H31.10221.92702.21672.8603
H42.07361.01392.21671.7036
H52.00531.00822.86031.7036

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.927 C1 N2 H5 119.267
N2 C1 H3 105.771 H4 N2 H5 114.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability