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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=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 B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-94.542151
Energy at 298.15K-94.545067
HF Energy-94.412098
Nuclear repulsion energy32.954215
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 B2PLYP=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' 3587 3441 26.98 80.91 0.67 0.80
2 A' 3436 3296 6.97 334.37 0.23 0.37
3 A' 2969 2849 91.59 163.14 0.48 0.65
4 A' 1698 1629 17.30 15.08 0.61 0.76
5 A' 1440 1382 16.91 15.34 0.13 0.23
6 A' 1396 1339 11.91 7.53 0.16 0.28
7 A' 1078 1034 22.09 9.91 0.25 0.40
8 A" 1165 1118 10.48 0.14 0.75 0.86
9 A" 806 774 147.29 0.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8787.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8430.2 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
6.89041 1.13791 0.97663

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.785 0.000
N2 0.062 -0.523 0.000
H3 -0.994 1.096 0.000
H4 -0.759 -1.121 0.000
H5 0.941 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30831.10092.07502.0066
N21.30831.93311.01541.0086
H31.10091.93312.22892.8662
H42.07501.01542.22891.7024
H52.00661.00862.86621.7024

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.035 C1 N2 H5 119.449
N2 C1 H3 106.401 H4 N2 H5 114.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability