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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-94.329629
Energy at 298.15K-94.332535
HF Energy-93.997563
Nuclear repulsion energy32.555386
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/aug-cc-pVDZ
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' 3617 3485 27.22      
2 A' 3471 3344 0.20      
3 A' 2928 2821 112.93      
4 A' 1706 1644 25.41      
5 A' 1424 1372 24.51      
6 A' 1399 1348 15.12      
7 A' 1074 1034 17.36      
8 A" 1141 1100 11.58      
9 A" 784 755 155.28      

Unscaled Zero Point Vibrational Energy (zpe) 8772.6 cm-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 8451.5 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/aug-cc-pVDZ
ABC
6.68330 1.11074 0.95245

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.797 0.000
N2 0.064 -0.531 0.000
H3 -1.018 1.094 0.000
H4 -0.764 -1.129 0.000
H5 0.950 -1.028 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32741.12182.09562.0280
N21.32741.95171.02121.0156
H31.12181.95172.23662.8933
H42.09561.02122.23661.7166
H52.02801.01562.89331.7166

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.826 C1 N2 H5 119.298
N2 C1 H3 105.352 H4 N2 H5 114.876
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability