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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-94.437722
Energy at 298.15K-94.440646
HF Energy-94.022727
Nuclear repulsion energy33.061605
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/Def2TZVPP
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' 3672 3672 31.30      
2 A' 3541 3541 0.16      
3 A' 2980 2980 97.14      
4 A' 1723 1723 27.99      
5 A' 1474 1474 17.65      
6 A' 1428 1428 19.04      
7 A' 1090 1090 17.97      
8 A" 1184 1184 10.71      
9 A" 818 818 162.29      

Unscaled Zero Point Vibrational Energy (zpe) 8954.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8954.5 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 MP3=FULL/Def2TZVPP
ABC
6.90185 1.14626 0.98300

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.783 0.000
N2 0.063 -0.522 0.000
H3 -0.996 1.085 0.000
H4 -0.756 -1.111 0.000
H5 0.937 -1.016 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30521.10112.06351.9999
N21.30521.92441.00891.0041
H31.10111.92442.20882.8547
H42.06351.00892.20881.6963
H51.99991.00412.85471.6963

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.708 C1 N2 H5 119.435
N2 C1 H3 105.905 H4 N2 H5 114.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability