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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD=FULL/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-94.335868
Energy at 298.15K-94.338777
HF Energy-93.998027
Nuclear repulsion energy32.583658
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 CCSD=FULL/daug-cc-pVDZ
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' 3617 3617 27.74      
2 A' 3472 3472 0.20      
3 A' 2929 2929 113.51      
4 A' 1707 1707 25.33      
5 A' 1427 1427 24.08      
6 A' 1400 1400 15.17      
7 A' 1074 1074 17.34      
8 A" 1141 1141 10.50      
9 A" 790 790 152.18      

Unscaled Zero Point Vibrational Energy (zpe) 8779.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8779.6 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 CCSD=FULL/daug-cc-pVDZ
ABC
6.69905 1.11253 0.95408

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.796 0.000
N2 0.064 -0.530 0.000
H3 -1.016 1.094 0.000
H4 -0.763 -1.128 0.000
H5 0.949 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32621.12042.09392.0266
N21.32621.95031.02051.0149
H31.12041.95032.23572.8913
H42.09391.02052.23571.7151
H52.02661.01492.89131.7151

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.833 C1 N2 H5 119.324
N2 C1 H3 105.412 H4 N2 H5 114.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability