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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-94.347274
Energy at 298.15K-94.350195
HF Energy-94.015343
Nuclear repulsion energy32.855858
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/TZVP
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' 3632 3466 22.23      
2 A' 3487 3328 0.47      
3 A' 2960 2825 121.29      
4 A' 1729 1651 20.36      
5 A' 1449 1383 24.29      
6 A' 1438 1372 20.78      
7 A' 1092 1042 16.13      
8 A" 1170 1117 9.69      
9 A" 811 774 181.82      

Unscaled Zero Point Vibrational Energy (zpe) 8884.0 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 8478.9 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/TZVP
ABC
6.81317 1.13222 0.97088

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.525 0.000
H3 -1.005 1.080 0.000
H4 -0.757 -1.125 0.000
H5 0.943 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31401.10702.08212.0117
N21.31401.92771.01601.0098
H31.10701.92772.21852.8643
H42.08211.01602.21851.7034
H52.01171.00982.86431.7034

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.191 C1 N2 H5 119.347
N2 C1 H3 105.223 H4 N2 H5 114.462
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability