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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)/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(T)/6-311G**
 hartrees
Energy at 0K-94.351589
Energy at 298.15K-94.354493
HF Energy-94.006341
Nuclear repulsion energy32.657538
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)/6-311G**
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' 3605 3478        
2 A' 3451 3329        
3 A' 2898 2796        
4 A' 1699 1639        
5 A' 1426 1376        
6 A' 1411 1361        
7 A' 1068 1030        
8 A" 1160 1120        
9 A" 779 752        

Unscaled Zero Point Vibrational Energy (zpe) 8749.0 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 8440.2 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)/6-311G**
ABC
6.72561 1.11818 0.95878

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.796 0.000
N2 0.063 -0.528 0.000
H3 -1.016 1.076 0.000
H4 -0.757 -1.134 0.000
H5 0.948 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32351.11572.09702.0219
N21.32351.93361.02001.0132
H31.11571.93362.22572.8744
H42.09701.02002.22571.7079
H52.02191.01322.87441.7079

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.485 C1 N2 H5 119.231
N2 C1 H3 104.560 H4 N2 H5 114.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability