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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-94.326677
Energy at 298.15K-94.329614
HF Energy-93.999293
Nuclear repulsion energy32.869893
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=FULL/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' 3667 3473 24.36 72.00 0.66 0.79
2 A' 3505 3319 0.77 188.30 0.25 0.40
3 A' 2998 2839 118.89 147.76 0.46 0.63
4 A' 1773 1680 18.06 12.18 0.52 0.68
5 A' 1476 1398 12.64 14.34 0.34 0.51
6 A' 1443 1366 19.82 4.99 0.34 0.50
7 A' 1107 1049 22.08 5.44 0.59 0.74
8 A" 1201 1137 14.63 1.02 0.75 0.86
9 A" 847 803 200.06 0.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9008.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8531.9 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=FULL/6-311G*
ABC
6.82300 1.13302 0.97167

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

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 -1.004 1.082 0.000
H4 -0.755 -1.127 0.000
H5 0.944 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31321.10662.08322.0084
N21.31321.92871.01611.0089
H31.10661.92872.22322.8631
H42.08321.01612.22321.7028
H52.00841.00892.86311.7028

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.372 C1 N2 H5 119.165
N2 C1 H3 105.375 H4 N2 H5 114.463
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability