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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-94.339888
Energy at 298.15K-94.342799
HF Energy-94.006704
Nuclear repulsion energy32.751127
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/6-311G**
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' 3636 3636 20.87      
2 A' 3491 3491 0.50      
3 A' 2925 2925 130.10      
4 A' 1717 1717 20.63      
5 A' 1445 1445 18.64      
6 A' 1429 1429 17.53      
7 A' 1082 1082 17.26      
8 A" 1170 1170 11.54      
9 A" 786 786 174.21      

Unscaled Zero Point Vibrational Energy (zpe) 8840.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8840.0 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 CCSD/6-311G**
ABC
6.75837 1.12510 0.96453

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.793 0.000
N2 0.063 -0.526 0.000
H3 -1.013 1.077 0.000
H4 -0.756 -1.129 0.000
H5 0.945 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31901.11332.08922.0168
N21.31901.93101.01741.0113
H31.11331.93102.22072.8699
H42.08921.01742.22071.7052
H52.01681.01132.86991.7052

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.324 C1 N2 H5 119.284
N2 C1 H3 104.788 H4 N2 H5 114.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability