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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-94.322833
Energy at 298.15K-94.325748
HF Energy-93.990276
Nuclear repulsion energy32.659972
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 CCSD(T)/6-31+G**
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' 3661 3513        
2 A' 3497 3356        
3 A' 2972 2852        
4 A' 1741 1671        
5 A' 1437 1379        
6 A' 1416 1359        
7 A' 1087 1043        
8 A" 1160 1113        
9 A" 808 776        

Unscaled Zero Point Vibrational Energy (zpe) 8890.4 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8531.2 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 CCSD(T)/6-31+G**
ABC
6.78791 1.11443 0.95727

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.797 0.000
N2 0.063 -0.529 0.000
H3 -1.008 1.080 0.000
H4 -0.756 -1.135 0.000
H5 0.945 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32601.10752.09782.0231
N21.32601.93261.01831.0115
H31.10751.93262.22862.8703
H42.09781.01832.22861.7047
H52.02311.01152.87031.7047

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.480 C1 N2 H5 119.274
N2 C1 H3 104.795 H4 N2 H5 114.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability