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: QCISD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-94.504039
Energy at 298.15K-94.506951
HF Energy-94.025504
Nuclear repulsion energy32.930183
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 QCISD(T)=FULL/cc-pVQZ
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' 3611 3611        
2 A' 3467 3467        
3 A' 2939 2939        
4 A' 1695 1695        
5 A' 1434 1434        
6 A' 1403 1403        
7 A' 1072 1072        
8 A" 1159 1159        
9 A" 802 802        

Unscaled Zero Point Vibrational Energy (zpe) 8791.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8791.0 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 QCISD(T)=FULL/cc-pVQZ
ABC
6.86842 1.13581 0.97464

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.787 0.000
N2 0.063 -0.524 0.000
H3 -0.999 1.088 0.000
H4 -0.757 -1.119 0.000
H5 0.940 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31121.10392.07462.0066
N21.31121.93101.01241.0066
H31.10391.93102.22082.8630
H42.07461.01242.22081.6998
H52.00661.00662.86301.6998

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.979 C1 N2 H5 119.349
N2 C1 H3 105.853 H4 N2 H5 114.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability