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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-94.287804
Energy at 298.15K-94.290739
HF Energy-93.999581
Nuclear repulsion energy32.943749
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 CID/6-311G*
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' 3722 3458 19.93      
2 A' 3586 3331 0.08      
3 A' 2996 2783 124.95      
4 A' 1805 1677 27.93      
5 A' 1488 1383 20.02      
6 A' 1468 1364 23.91      
7 A' 1123 1044 19.75      
8 A" 1196 1111 13.77      
9 A" 829 770 209.81      

Unscaled Zero Point Vibrational Energy (zpe) 9106.1 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 8460.5 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 CID/6-311G*
ABC
6.85961 1.13712 0.97543

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.787 0.000
N2 0.063 -0.524 0.000
H3 -1.004 1.082 0.000
H4 -0.754 -1.119 0.000
H5 0.939 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31111.10692.07392.0054
N21.31111.92791.01051.0049
H31.10691.92792.21522.8598
H42.07391.01052.21521.6953
H52.00541.00492.85981.6953

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.091 C1 N2 H5 119.376
N2 C1 H3 105.436 H4 N2 H5 114.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability