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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-94.420051
Energy at 298.15K-94.422979
HF Energy-94.020622
Nuclear repulsion energy33.034587
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/aug-cc-pVTZ
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' 3635 3458 37.73 66.30 0.67 0.80
2 A' 3495 3326 0.03 245.29 0.18 0.31
3 A' 3028 2881 81.72 147.40 0.43 0.60
4 A' 1704 1621 22.68 8.73 0.69 0.81
5 A' 1468 1397 14.52 20.10 0.16 0.28
6 A' 1407 1338 15.43 5.71 0.08 0.15
7 A' 1077 1025 19.44 6.02 0.24 0.39
8 A" 1188 1131 10.57 0.11 0.75 0.86
9 A" 830 790 147.17 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8915.9 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 8482.6 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/aug-cc-pVTZ
ABC
6.90499 1.14418 0.98154

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.784 0.000
N2 0.062 -0.522 0.000
H3 -0.991 1.086 0.000
H4 -0.758 -1.116 0.000
H5 0.940 -1.015 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30601.09632.06922.0012
N21.30601.92321.01261.0067
H31.09631.92322.21482.8542
H42.06921.01262.21481.7014
H52.00121.00672.85421.7014

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.896 C1 N2 H5 119.273
N2 C1 H3 106.036 H4 N2 H5 114.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability