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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-94.314821
Energy at 298.15K-94.317745
HF Energy-94.006847
Nuclear repulsion energy32.814172
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 MP2/6-311G**
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' 3644 3462 26.89 73.50 0.66 0.80
2 A' 3490 3316 0.13 183.47 0.23 0.38
3 A' 2978 2830 119.50 148.86 0.44 0.62
4 A' 1706 1621 17.55 10.41 0.52 0.68
5 A' 1461 1389 11.22 16.21 0.30 0.46
6 A' 1421 1351 19.11 4.64 0.39 0.56
7 A' 1080 1026 18.79 5.14 0.56 0.72
8 A" 1196 1136 11.67 1.01 0.75 0.86
9 A" 816 775 173.55 0.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8895.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8452.9 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 MP2/6-311G**
ABC
6.78089 1.13028 0.96880

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.790 0.000
N2 0.063 -0.525 0.000
H3 -1.008 1.078 0.000
H4 -0.756 -1.129 0.000
H5 0.946 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31541.10912.08692.0124
N21.31541.92771.01791.0115
H31.10911.92772.22092.8656
H42.08691.01792.22091.7064
H52.01241.01152.86561.7064

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.392 C1 N2 H5 119.158
N2 C1 H3 105.009 H4 N2 H5 114.450
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability