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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CID/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 CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.364641
Energy at 298.15K-94.367571
HF Energy-94.018434
Nuclear repulsion energy33.082601
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/6-311+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' 3728 3445 36.21      
2 A' 3600 3326 1.04      
3 A' 3029 2799 87.96      
4 A' 1750 1617 34.29      
5 A' 1484 1371 24.82      
6 A' 1443 1334 18.47      
7 A' 1105 1021 18.72      
8 A" 1185 1095 10.48      
9 A" 822 759 163.33      

Unscaled Zero Point Vibrational Energy (zpe) 9073.2 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8383.6 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/6-311+G(3df,2p)
ABC
6.93156 1.14649 0.98377

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.782 0.000
N2 0.063 -0.522 0.000
H3 -0.993 1.091 0.000
H4 -0.757 -1.108 0.000
H5 0.935 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30451.09962.06031.9994
N21.30451.92771.00751.0030
H31.09961.92772.21152.8564
H42.06031.00752.21151.6948
H51.99941.00302.85641.6948

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.552 C1 N2 H5 119.537
N2 C1 H3 106.299 H4 N2 H5 114.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability