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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-94.330172
Energy at 298.15K-94.333093
HF Energy-93.998342
Nuclear repulsion energy32.682900
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/daug-cc-pVDZ
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' 3651 3651 30.25      
2 A' 3512 3512 0.05      
3 A' 2956 2956 111.47      
4 A' 1718 1718 30.09      
5 A' 1453 1453 23.00      
6 A' 1410 1410 17.01      
7 A' 1083 1083 16.98      
8 A" 1158 1158 10.01      
9 A" 814 814 154.83      

Unscaled Zero Point Vibrational Energy (zpe) 8877.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8877.2 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/daug-cc-pVDZ
ABC
6.72476 1.12045 0.96043

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.793 0.000
N2 0.064 -0.528 0.000
H3 -1.014 1.092 0.000
H4 -0.762 -1.124 0.000
H5 0.947 -1.025 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32111.11862.08672.0205
N21.32111.94601.01821.0130
H31.11861.94602.22952.8853
H42.08671.01822.22951.7123
H52.02051.01302.88531.7123

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.762 C1 N2 H5 119.322
N2 C1 H3 105.508 H4 N2 H5 114.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability