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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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)=FULL/Def2TZVPP
 hartrees
Energy at 0K-94.456960
Energy at 298.15K-94.459866
HF Energy-94.022261
Nuclear repulsion energy32.872581
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)=FULL/Def2TZVPP
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' 3605 3605        
2 A' 3458 3458        
3 A' 2925 2925        
4 A' 1692 1692        
5 A' 1429 1429        
6 A' 1403 1403        
7 A' 1069 1069        
8 A" 1160 1160        
9 A" 791 791        

Unscaled Zero Point Vibrational Energy (zpe) 8765.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8765.8 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)=FULL/Def2TZVPP
ABC
6.83500 1.13209 0.97123

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.525 0.000
H3 -1.002 1.085 0.000
H4 -0.758 -1.121 0.000
H5 0.942 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31411.10532.07842.0102
N21.31411.93061.01411.0081
H31.10531.93062.21902.8645
H42.07841.01412.21901.7029
H52.01021.00812.86451.7029

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.943 C1 N2 H5 119.328
N2 C1 H3 105.544 H4 N2 H5 114.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability