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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-94.444660
Energy at 298.15K-94.447575
HF Energy-94.018397
Nuclear repulsion energy32.924828
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/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' 3615 3463        
2 A' 3475 3329        
3 A' 2946 2822        
4 A' 1705 1633        
5 A' 1443 1382        
6 A' 1410 1351        
7 A' 1067 1022        
8 A" 1167 1118        
9 A" 806 772        

Unscaled Zero Point Vibrational Energy (zpe) 8816.6 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 8446.3 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/cc-pVTZ
ABC
6.86712 1.13536 0.97428

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.524 0.000
H3 -0.998 1.084 0.000
H4 -0.757 -1.120 0.000
H5 0.941 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31211.10102.07662.0075
N21.31211.92631.01321.0074
H31.10101.92632.21732.8591
H42.07661.01322.21731.7010
H52.00751.00742.85911.7010

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.034 C1 N2 H5 119.294
N2 C1 H3 105.599 H4 N2 H5 114.672
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability