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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-94.370174
Energy at 298.15K-94.373102
HF Energy-94.022857
Nuclear repulsion energy33.106246
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 CID/Def2TZVPP
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' 3724 3724 33.01      
2 A' 3596 3596 0.99      
3 A' 3030 3030 95.77      
4 A' 1746 1746 31.72      
5 A' 1485 1485 22.08      
6 A' 1444 1444 19.20      
7 A' 1104 1104 18.26      
8 A" 1191 1191 11.05      
9 A" 818 818 168.55      

Unscaled Zero Point Vibrational Energy (zpe) 9068.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9068.0 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 CID/Def2TZVPP
ABC
6.93722 1.14809 0.98506

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.782 0.000
N2 0.063 -0.522 0.000
H3 -0.993 1.087 0.000
H4 -0.756 -1.107 0.000
H5 0.935 -1.015 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30411.09892.05901.9975
N21.30411.92431.00601.0017
H31.09891.92432.20682.8519
H42.05901.00602.20681.6928
H51.99751.00172.85191.6928

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.571 C1 N2 H5 119.480
N2 C1 H3 106.095 H4 N2 H5 114.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability