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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-93.653557
Energy at 298.15K-93.656506
HF Energy-93.451374
Nuclear repulsion energy32.403474
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 CCD/3-21G*
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' 3530 3376 14.86      
2 A' 3382 3235 0.96      
3 A' 2762 2642 154.01      
4 A' 1791 1713 18.08      
5 A' 1453 1390 34.56      
6 A' 1379 1319 14.71      
7 A' 1104 1056 19.46      
8 A" 1175 1124 9.12      
9 A" 925 885 263.17      

Unscaled Zero Point Vibrational Energy (zpe) 8750.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8370.0 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 CCD/3-21G*
ABC
6.70526 1.09602 0.94204

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.800 0.000
N2 0.063 -0.534 0.000
H3 -1.019 1.114 0.000
H4 -0.754 -1.152 0.000
H5 0.954 -1.025 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33371.12692.11592.0312
N21.33371.97131.02451.0177
H31.12691.97132.28112.9104
H42.11591.02452.28111.7127
H52.03121.01772.91041.7127

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.106 C1 N2 H5 118.893
N2 C1 H3 106.176 H4 N2 H5 114.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability