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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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=FULLultrafine/Def2TZVPP
 hartrees
Energy at 0K-94.542430
Energy at 298.15K 
HF Energy-94.413876
Nuclear repulsion energy32.954329
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=FULLultrafine/Def2TZVPP
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' 3590 3590 23.44 87.40 0.65 0.79
2 A' 3436 3436 6.57 288.00 0.24 0.39
3 A' 2961 2961 97.55 154.13 0.47 0.64
4 A' 1697 1697 14.88 17.80 0.50 0.67
5 A' 1441 1441 15.08 11.58 0.30 0.46
6 A' 1401 1401 13.48 0.92 0.72 0.84
7 A' 1079 1079 21.98 8.37 0.46 0.63
8 A" 1169 1169 10.87 1.62 0.75 0.86
9 A" 806 806 154.90 0.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8790.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8790.1 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=FULLultrafine/Def2TZVPP
ABC
6.88055 1.13852 0.97687

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.785 0.000
N2 0.063 -0.523 0.000
H3 -0.996 1.093 0.000
H4 -0.758 -1.122 0.000
H5 0.941 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30801.10232.07562.0066
N21.30801.93181.01551.0087
H31.10231.93182.22742.8656
H42.07561.01552.22741.7017
H52.00661.00872.86561.7017

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.123 C1 N2 H5 119.457
N2 C1 H3 106.223 H4 N2 H5 114.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability