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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.459303
Energy at 298.15K-94.462214
HF Energy-94.017822
Nuclear repulsion energy32.848792
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/6-311+G(3df,2p)
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        
2 A' 3469 3469        
3 A' 2938 2938        
4 A' 1696 1696        
5 A' 1431 1431        
6 A' 1401 1401        
7 A' 1071 1071        
8 A" 1152 1152        
9 A" 800 800        

Unscaled Zero Point Vibrational Energy (zpe) 8787.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8787.3 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/6-311+G(3df,2p)
ABC
6.83132 1.13046 0.96995

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.789 0.000
N2 0.063 -0.526 0.000
H3 -1.001 1.091 0.000
H4 -0.759 -1.122 0.000
H5 0.943 -1.021 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31421.10652.07992.0119
N21.31421.93561.01561.0095
H31.10651.93562.22622.8705
H42.07991.01562.22621.7048
H52.01191.00952.87051.7048

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.951 C1 N2 H5 119.375
N2 C1 H3 105.864 H4 N2 H5 114.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability