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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.394470
Energy at 298.15K-94.397389
HF Energy-94.018099
Nuclear repulsion energy32.948651
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/6-311+G(3df,2p)
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' 3663 3454 33.38      
2 A' 3531 3330 0.56      
3 A' 2962 2794 93.00      
4 A' 1722 1624 31.75      
5 A' 1461 1378 24.62      
6 A' 1422 1341 17.87      
7 A' 1088 1026 17.72      
8 A" 1167 1101 10.47      
9 A" 809 763 158.29      

Unscaled Zero Point Vibrational Energy (zpe) 8912.4 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 8405.3 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/6-311+G(3df,2p)
ABC
6.85349 1.13857 0.97636

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.785 0.000
N2 0.063 -0.524 0.000
H3 -1.000 1.089 0.000
H4 -0.759 -1.115 0.000
H5 0.940 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30941.10562.07032.0070
N21.30941.93181.01231.0075
H31.10561.93182.21672.8656
H42.07031.01232.21671.7019
H52.00701.00752.86561.7019

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.695 C1 N2 H5 119.484
N2 C1 H3 105.935 H4 N2 H5 114.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability