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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-94.363260
Energy at 298.15K-94.366187
HF Energy-93.990794
Nuclear repulsion energy32.976322
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 MP3=FULL/6-31G(2df,p)
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' 3699 3699 25.23      
2 A' 3571 3571 0.38      
3 A' 3010 3010 96.02      
4 A' 1730 1730 22.62      
5 A' 1481 1481 15.95      
6 A' 1441 1441 16.83      
7 A' 1092 1092 18.82      
8 A" 1192 1192 9.89      
9 A" 825 825 163.10      

Unscaled Zero Point Vibrational Energy (zpe) 9020.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9020.0 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 MP3=FULL/6-31G(2df,p)
ABC
6.87774 1.13990 0.97783

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.786 0.000
N2 0.063 -0.522 0.000
H3 -1.004 1.079 0.000
H4 -0.749 -1.124 0.000
H5 0.939 -1.017 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30861.10632.07552.0052
N21.30861.92381.01061.0061
H31.10631.92382.21682.8580
H42.07551.01062.21681.6913
H52.00521.00612.85801.6913

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.518 C1 N2 H5 119.484
N2 C1 H3 105.312 H4 N2 H5 113.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability