return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)=FULL/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 QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-94.331404
Energy at 298.15K-94.334320
HF Energy-93.990366
Nuclear repulsion energy32.681652
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 QCISD(T)=FULL/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' 3662 3662        
2 A' 3497 3497        
3 A' 2975 2975        
4 A' 1743 1743        
5 A' 1437 1437        
6 A' 1415 1415        
7 A' 1088 1088        
8 A" 1161 1161        
9 A" 811 811        

Unscaled Zero Point Vibrational Energy (zpe) 8894.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8894.3 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 QCISD(T)=FULL/6-31+G**
ABC
6.80150 1.11568 0.95846

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.796 0.000
N2 0.063 -0.529 0.000
H3 -1.007 1.080 0.000
H4 -0.755 -1.134 0.000
H5 0.944 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32521.10642.09652.0219
N21.32521.93171.01771.0108
H31.10641.93172.22802.8687
H42.09651.01772.22801.7034
H52.02191.01082.86871.7034

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.485 C1 N2 H5 119.286
N2 C1 H3 104.850 H4 N2 H5 114.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability