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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-94.352325
Energy at 298.15K-94.355237
HF Energy-93.990451
Nuclear repulsion energy32.824932
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/6-31G(2df,p)
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' 3657 3457 22.27      
2 A' 3521 3329 0.11      
3 A' 2968 2806 102.30      
4 A' 1715 1621 19.60      
5 A' 1450 1371 18.91      
6 A' 1428 1350 13.37      
7 A' 1081 1022 18.81      
8 A" 1171 1107 10.42      
9 A" 797 753 161.20      

Unscaled Zero Point Vibrational Energy (zpe) 8892.9 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 8408.2 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/6-31G(2df,p)
ABC
6.81845 1.12873 0.96842

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.525 0.000
H3 -1.009 1.079 0.000
H4 -0.751 -1.130 0.000
H5 0.942 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31601.11032.08612.0132
N21.31601.92911.01421.0092
H31.11031.92912.22332.8659
H42.08611.01422.22331.6973
H52.01321.00922.86591.6973

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.599 C1 N2 H5 119.365
N2 C1 H3 105.009 H4 N2 H5 114.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability