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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-94.326778
Energy at 298.15K-94.329702
HF Energy-93.990496
Nuclear repulsion energy32.871508
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 MP2/6-31G(2df,p)
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' 3660 3457 28.75 71.16 0.66 0.79
2 A' 3514 3319 0.33 160.90 0.20 0.34
3 A' 3017 2850 92.16 106.41 0.40 0.57
4 A' 1701 1606 16.27 12.09 0.51 0.67
5 A' 1464 1383 12.07 16.09 0.30 0.46
6 A' 1418 1339 14.56 5.51 0.53 0.69
7 A' 1077 1018 20.10 4.99 0.56 0.72
8 A" 1194 1128 10.18 0.93 0.75 0.86
9 A" 826 780 157.91 0.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8936.0 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8440.1 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 MP2/6-31G(2df,p)
ABC
6.83347 1.13288 0.97177

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.524 0.000
H3 -1.006 1.079 0.000
H4 -0.751 -1.131 0.000
H5 0.944 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31301.10712.08562.0100
N21.31301.92601.01521.0100
H31.10711.92602.22442.8626
H42.08561.01522.22441.6985
H52.01001.01002.86261.6985

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.747 C1 N2 H5 119.255
N2 C1 H3 105.150 H4 N2 H5 113.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability