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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-93.649839
Energy at 298.15K-93.652794
HF Energy-93.451657
Nuclear repulsion energy32.475396
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/3-21G*
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' 3563 3563 15.93      
2 A' 3413 3413 1.23      
3 A' 2807 2807 152.07      
4 A' 1804 1804 17.86      
5 A' 1463 1463 35.53      
6 A' 1393 1393 12.66      
7 A' 1111 1111 20.76      
8 A" 1187 1187 8.87      
9 A" 935 935 264.03      

Unscaled Zero Point Vibrational Energy (zpe) 8837.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8837.9 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/3-21G*
ABC
6.74425 1.10045 0.94608

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.798 0.000
N2 0.063 -0.533 0.000
H3 -1.015 1.114 0.000
H4 -0.753 -1.149 0.000
H5 0.952 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33081.12332.11102.0269
N21.33081.96831.02241.0155
H31.12331.96832.27832.9049
H42.11101.02242.27831.7094
H52.02691.01552.90491.7094

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 127.070 C1 N2 H5 118.898
N2 C1 H3 106.347 H4 N2 H5 114.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability