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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-94.536100
Energy at 298.15K-94.539017
HF Energy-94.409542
Nuclear repulsion energy32.958379
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 B2PLYP=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' 3590 3432 22.33 83.77 0.64 0.78
2 A' 3436 3284 8.08 270.75 0.24 0.39
3 A' 2957 2827 105.75 155.67 0.46 0.63
4 A' 1698 1623 14.33 17.74 0.48 0.65
5 A' 1444 1380 14.36 10.48 0.31 0.47
6 A' 1402 1340 12.41 0.93 0.46 0.63
7 A' 1079 1031 22.75 7.56 0.43 0.61
8 A" 1172 1121 12.26 1.19 0.75 0.86
9 A" 807 771 151.16 0.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8792.8 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 8404.1 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 B2PLYP=FULL/cc-pVTZ
ABC
6.88343 1.13872 0.97708

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.785 0.000
N2 0.062 -0.523 0.000
H3 -0.996 1.092 0.000
H4 -0.757 -1.123 0.000
H5 0.941 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30801.10172.07652.0057
N21.30801.93051.01541.0085
H31.10171.93052.22762.8640
H42.07651.01542.22761.7012
H52.00571.00852.86401.7012

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.222 C1 N2 H5 119.393
N2 C1 H3 106.159 H4 N2 H5 114.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability