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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-94.309269
Energy at 298.15K-94.312194
HF Energy-93.990724
Nuclear repulsion energy32.797576
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/6-31+G**
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' 3705 3492 32.93      
2 A' 3562 3356 1.04      
3 A' 3007 2834 123.30      
4 A' 1761 1660 27.21      
5 A' 1465 1381 34.08      
6 A' 1443 1360 39.35      
7 A' 1104 1040 17.46      
8 A" 1176 1108 11.18      
9 A" 821 774 197.87      

Unscaled Zero Point Vibrational Energy (zpe) 9022.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8501.8 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/6-31+G**
ABC
6.82793 1.12520 0.96601

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.792 0.000
N2 0.063 -0.527 0.000
H3 -1.004 1.080 0.000
H4 -0.755 -1.126 0.000
H5 0.943 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31901.10502.08592.0156
N21.31901.92881.01461.0092
H31.10501.92882.22062.8644
H42.08591.01462.22061.7013
H52.01561.00922.86441.7013

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.238 C1 N2 H5 119.339
N2 C1 H3 105.102 H4 N2 H5 114.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability