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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-94.475184
Energy at 298.15K-94.478085
HF Energy-94.376832
Nuclear repulsion energy32.680505
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/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' 3576 3427 19.55 98.23 0.63 0.77
2 A' 3404 3262 11.08 279.53 0.26 0.41
3 A' 2935 2813 130.52 163.43 0.44 0.61
4 A' 1670 1601 9.45 19.79 0.49 0.66
5 A' 1443 1383 10.83 11.15 0.37 0.54
6 A' 1391 1333 13.96 4.06 0.53 0.70
7 A' 1065 1021 21.66 8.35 0.50 0.67
8 A" 1165 1116 11.39 1.07 0.75 0.86
9 A" 773 741 149.28 0.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8710.3 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 8348.8 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 B2PLYP=FULL/cc-pVDZ
ABC
6.72418 1.12254 0.96195

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.792 0.000
N2 0.063 -0.525 0.000
H3 -1.016 1.089 0.000
H4 -0.756 -1.141 0.000
H5 0.951 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31721.11922.09982.0212
N21.31721.94191.02531.0179
H31.11921.94192.24552.8866
H42.09981.02532.24551.7110
H52.02121.01792.88661.7110

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.926 C1 N2 H5 119.339
N2 C1 H3 105.403 H4 N2 H5 113.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability