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: CID/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 CID/cc-pVTZ
 hartrees
Energy at 0K-94.367201
Energy at 298.15K-94.370131
HF Energy-94.018813
Nuclear repulsion energy33.082441
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 CID/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' 3724 3450 31.60      
2 A' 3597 3333 0.75      
3 A' 3017 2796 103.04      
4 A' 1745 1617 30.79      
5 A' 1484 1375 20.79      
6 A' 1446 1340 18.30      
7 A' 1103 1022 18.62      
8 A" 1193 1105 12.36      
9 A" 815 756 165.32      

Unscaled Zero Point Vibrational Energy (zpe) 9061.5 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 8395.5 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 CID/cc-pVTZ
ABC
6.93427 1.14587 0.98337

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.523 0.000
H3 -0.995 1.086 0.000
H4 -0.754 -1.110 0.000
H5 0.935 -1.015 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30551.10002.06131.9985
N21.30551.92531.00591.0016
H31.10001.92532.20912.8530
H42.06131.00592.20911.6916
H51.99851.00162.85301.6916

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.702 C1 N2 H5 119.461
N2 C1 H3 106.017 H4 N2 H5 114.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability