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All results from a given calculation for CHNH2 (aminomethylene)

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-94.279865
Energy at 298.15K-94.282776
HF Energy-93.989093
Nuclear repulsion energy32.645303
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' 3632 3459 28.91 84.74 0.67 0.80
2 A' 3472 3307 0.40 195.20 0.22 0.36
3 A' 2977 2835 132.51 154.75 0.42 0.59
4 A' 1681 1601 14.69 10.59 0.57 0.73
5 A' 1464 1394 8.32 17.95 0.30 0.46
6 A' 1402 1336 17.68 5.67 0.54 0.70
7 A' 1068 1017 18.65 5.24 0.54 0.70
8 A" 1186 1130 11.61 1.14 0.75 0.86
9 A" 793 755 158.11 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8836.8 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8417.0 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
6.68374 1.12091 0.95992

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 0.063 0.794 0.000
N2 0.063 -0.526 0.000
H3 -1.019 1.083 0.000
H4 -0.758 -1.138 0.000
H5 0.953 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31991.12062.09942.0224
N21.31991.93951.02451.0187
H31.12061.93952.23662.8850
H42.09941.02452.23661.7151
H52.02241.01872.88501.7151

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.683 C1 N2 H5 119.162
N2 C1 H3 104.969 H4 N2 H5 114.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability