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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-94.438474
Energy at 298.15K-94.441402
HF Energy-94.020799
Nuclear repulsion energy33.090331
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/aug-cc-pVTZ
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' 3671 3671 33.44      
2 A' 3551 3551 0.14      
3 A' 3009 3009 89.60      
4 A' 1731 1731 30.92      
5 A' 1481 1481 20.57      
6 A' 1425 1425 17.04      
7 A' 1088 1088 18.25      
8 A" 1183 1183 10.89      
9 A" 824 824 153.89      

Unscaled Zero Point Vibrational Energy (zpe) 8982.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8982.0 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/aug-cc-pVTZ
ABC
6.92898 1.14752 0.98448

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.062 0.782 0.000
N2 0.062 -0.522 0.000
H3 -0.992 1.086 0.000
H4 -0.756 -1.111 0.000
H5 0.937 -1.015 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30421.09742.06241.9982
N21.30421.92311.00841.0035
H31.09741.92312.20952.8520
H42.06241.00842.20951.6958
H51.99821.00352.85201.6958

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 125.715 C1 N2 H5 119.396
N2 C1 H3 106.084 H4 N2 H5 114.889
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability