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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-94.314546
Energy at 298.15K-94.317478
HF Energy-93.990917
Nuclear repulsion energy32.879206
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/6-31+G**
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' 3727 3472 34.54      
2 A' 3583 3338 0.51      
3 A' 3037 2829 118.25      
4 A' 1769 1648 26.30      
5 A' 1481 1380 29.34      
6 A' 1449 1350 40.05      
7 A' 1109 1033 18.29      
8 A" 1187 1106 10.97      
9 A" 834 777 196.57      

Unscaled Zero Point Vibrational Energy (zpe) 9087.7 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8466.1 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 MP3=FULL/6-31+G**
ABC
6.86338 1.13092 0.97093

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.790 0.000
N2 0.063 -0.525 0.000
H3 -1.001 1.079 0.000
H4 -0.754 -1.124 0.000
H5 0.941 -1.019 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31531.10212.08102.0106
N21.31531.92501.01271.0071
H31.10211.92502.21712.8584
H42.08101.01272.21711.6978
H52.01061.00712.85841.6978

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.243 C1 N2 H5 119.343
N2 C1 H3 105.217 H4 N2 H5 114.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability