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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)=FULL/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)=FULL/cc-pVTZ
 hartrees
Energy at 0K-94.445033
Energy at 298.15K-94.447947
HF Energy-94.018374
Nuclear repulsion energy32.913251
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/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' 3614 3458        
2 A' 3473 3323        
3 A' 2944 2817        
4 A' 1703 1630        
5 A' 1438 1376        
6 A' 1409 1348        
7 A' 1066 1020        
8 A" 1166 1116        
9 A" 805 770        

Unscaled Zero Point Vibrational Energy (zpe) 8808.7 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 8429.0 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/cc-pVTZ
ABC
6.86506 1.13432 0.97347

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.788 0.000
N2 0.063 -0.525 0.000
H3 -0.998 1.084 0.000
H4 -0.757 -1.121 0.000
H5 0.941 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31281.10112.07742.0080
N21.31281.92671.01331.0075
H31.10111.92672.21792.8595
H42.07741.01332.21791.7012
H52.00801.00752.85951.7012

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.041 C1 N2 H5 119.285
N2 C1 H3 105.580 H4 N2 H5 114.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability