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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-94.457844
Energy at 298.15K-94.460759
HF Energy-94.020379
Nuclear repulsion energy32.901177
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 MP4=FULL/aug-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' 3606 3496        
2 A' 3472 3365        
3 A' 2964 2873        
4 A' 1699 1647        
5 A' 1437 1393        
6 A' 1398 1355        
7 A' 1067 1034        
8 A" 1169 1133        
9 A" 806 781        

Unscaled Zero Point Vibrational Energy (zpe) 8808.2 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 8537.8 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 MP4=FULL/aug-cc-pVTZ
ABC
6.85809 1.13357 0.97278

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-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 1.085 0.000
H4 -0.758 -1.120 0.000
H5 0.942 -1.018 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31321.10112.07742.0086
N21.31321.92811.01381.0080
H31.10111.92812.21852.8609
H42.07741.01382.21851.7033
H52.00861.00802.86091.7033

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.948 C1 N2 H5 119.253
N2 C1 H3 105.659 H4 N2 H5 114.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability