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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD(T)=FULL/aug-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(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-94.346377
Energy at 298.15K-94.349277
HF Energy-93.997226
Nuclear repulsion energy32.481054
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(T)=FULL/aug-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' 3588 3485        
2 A' 3429 3330        
3 A' 2905 2821        
4 A' 1694 1645        
5 A' 1406 1365        
6 A' 1382 1342        
7 A' 1065 1034        
8 A" 1132 1100        
9 A" 779 757        

Unscaled Zero Point Vibrational Energy (zpe) 8689.8 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 8439.5 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
6.65915 1.10514 0.94784

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.799 0.000
N2 0.064 -0.532 0.000
H3 -1.021 1.092 0.000
H4 -0.764 -1.134 0.000
H5 0.951 -1.029 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33131.12332.10262.0320
N21.33131.95251.02311.0170
H31.12331.95252.23992.8956
H42.10261.02312.23991.7182
H52.03201.01702.89561.7182

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.014 C1 N2 H5 119.241
N2 C1 H3 105.082 H4 N2 H5 114.745
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability