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=FULL/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 B2PLYP=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-94.542824
Energy at 298.15K-94.545738
HF Energy-94.412217
Nuclear repulsion energy32.957477
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/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' 3586 3586 27.02 80.32 0.66 0.80
2 A' 3437 3437 7.08 337.44 0.23 0.37
3 A' 2964 2964 92.05 164.41 0.47 0.64
4 A' 1698 1698 17.28 15.22 0.61 0.76
5 A' 1441 1441 16.76 15.38 0.13 0.23
6 A' 1396 1396 12.00 8.92 0.13 0.23
7 A' 1078 1078 22.09 10.50 0.22 0.37
8 A" 1165 1165 10.40 0.12 0.75 0.86
9 A" 812 812 146.80 0.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8787.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8787.9 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/daug-cc-pVTZ
ABC
6.88913 1.13831 0.97689

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-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 -1.120 0.000
H5 0.941 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30801.10132.07462.0065
N21.30801.93331.01541.0086
H31.10131.93332.22872.8665
H42.07461.01542.22871.7024
H52.00651.00862.86651.7024

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.020 C1 N2 H5 119.462
N2 C1 H3 106.411 H4 N2 H5 114.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability