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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-94.344702
Energy at 298.15K-94.347606
HF Energy-93.997262
Nuclear repulsion energy32.491990
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 MP4=FULL/aug-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' 3596 3507        
2 A' 3444 3358        
3 A' 2914 2842        
4 A' 1689 1647        
5 A' 1411 1376        
6 A' 1380 1345        
7 A' 1061 1035        
8 A" 1144 1116        
9 A" 789 769        

Unscaled Zero Point Vibrational Energy (zpe) 8713.4 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 8497.3 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 MP4=FULL/aug-cc-pVDZ
ABC
6.65748 1.10619 0.94858

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.799 0.000
N2 0.064 -0.532 0.000
H3 -1.021 1.089 0.000
H4 -0.763 -1.133 0.000
H5 0.952 -1.028 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.33091.12302.10182.0312
N21.33091.95071.02271.0168
H31.12301.95072.23742.8937
H42.10181.02272.23741.7181
H52.03121.01682.89371.7181

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.009 C1 N2 H5 119.200
N2 C1 H3 104.988 H4 N2 H5 114.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability