return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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/6-311G**
 hartrees
Energy at 0K-94.511629
Energy at 298.15K 
HF Energy-94.398345
Nuclear repulsion energy32.828605
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/6-311G**
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' 3594 3594 18.90 85.42 0.64 0.78
2 A' 3428 3428 9.09 263.84 0.27 0.43
3 A' 2939 2939 122.08 159.57 0.47 0.64
4 A' 1707 1707 13.13 18.53 0.46 0.63
5 A' 1442 1442 16.51 10.14 0.44 0.61
6 A' 1408 1408 12.80 2.75 0.22 0.35
7 A' 1082 1082 22.88 8.20 0.52 0.69
8 A" 1175 1175 12.31 0.99 0.75 0.86
9 A" 807 807 171.74 0.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8790.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8790.7 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/6-311G**
ABC
6.81709 1.13024 0.96950

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.524 0.000
H3 -1.005 1.086 0.000
H4 -0.755 -1.132 0.000
H5 0.945 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31371.10802.08812.0124
N21.31371.93241.01911.0114
H31.10801.93242.23212.8697
H42.08811.01912.23211.7038
H52.01241.01142.86971.7038

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.590 C1 N2 H5 119.314
N2 C1 H3 105.551 H4 N2 H5 114.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability