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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)/daug-cc-pVTZ

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)/daug-cc-pVTZ
 hartrees
Energy at 0K-94.425055
Energy at 298.15K-94.427953
HF Energy-94.020089
Nuclear repulsion energy32.764104
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)/daug-cc-pVTZ
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' 3590 3590        
2 A' 3443 3443        
3 A' 2914 2914        
4 A' 1686 1686        
5 A' 1417 1417        
6 A' 1390 1390        
7 A' 1063 1063        
8 A" 1145 1145        
9 A" 781 781        

Unscaled Zero Point Vibrational Energy (zpe) 8714.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8714.6 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 QCISD(T)/daug-cc-pVTZ
ABC
6.79120 1.12429 0.96460

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.791 0.000
N2 0.063 -0.528 0.000
H3 -1.005 1.090 0.000
H4 -0.761 -1.123 0.000
H5 0.945 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31901.10892.08432.0156
N21.31901.93821.01671.0105
H31.10891.93822.22632.8736
H42.08431.01672.22631.7088
H52.01561.01052.87361.7088

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.852 C1 N2 H5 119.243
N2 C1 H3 105.613 H4 N2 H5 114.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability