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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-94.280401
Energy at 298.15K-94.283309
HF Energy-93.972872
Nuclear repulsion energy32.580887
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 MP4/6-31G*
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' 3588 3426        
2 A' 3435 3280        
3 A' 2901 2770        
4 A' 1735 1657        
5 A' 1441 1376        
6 A' 1419 1355        
7 A' 1079 1030        
8 A" 1171 1118        
9 A" 802 765        

Unscaled Zero Point Vibrational Energy (zpe) 8785.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8388.5 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 MP4/6-31G*
ABC
6.71620 1.11256 0.95445

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.798 0.000
N2 0.063 -0.528 0.000
H3 -1.018 1.078 0.000
H4 -0.752 -1.148 0.000
H5 0.952 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32561.11712.10952.0263
N21.32561.93631.02411.0175
H31.11711.93632.24212.8806
H42.10951.02412.24211.7084
H52.02631.01752.88061.7084

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.258 C1 N2 H5 119.135
N2 C1 H3 104.551 H4 N2 H5 113.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability