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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP2/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-94.387486
Energy at 298.15K-94.390403
HF Energy-94.020503
Nuclear repulsion energy32.919509
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/daug-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' 3623 3623 38.26 67.73 0.68 0.81
2 A' 3475 3475 0.00 245.14 0.18 0.30
3 A' 2995 2995 86.11 151.84 0.42 0.59
4 A' 1692 1692 22.53 8.61 0.70 0.82
5 A' 1453 1453 15.89 21.99 0.15 0.26
6 A' 1401 1401 14.54 4.95 0.07 0.14
7 A' 1075 1075 19.25 6.57 0.21 0.35
8 A" 1179 1179 10.06 0.12 0.75 0.86
9 A" 819 819 147.64 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8855.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8855.8 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/daug-cc-pVTZ
ABC
6.84418 1.13664 0.97476

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.786 0.000
N2 0.063 -0.524 0.000
H3 -0.998 1.088 0.000
H4 -0.760 -1.119 0.000
H5 0.943 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31071.10272.07532.0074
N21.31071.93021.01521.0093
H31.10271.93022.22002.8641
H42.07531.01522.22001.7063
H52.00741.00932.86411.7063

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.847 C1 N2 H5 119.262
N2 C1 H3 105.898 H4 N2 H5 114.890
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability