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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP4=FULL/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/cc-pVDZ
 hartrees
Energy at 0K-94.319537
Energy at 298.15K-94.322433
HF Energy-93.988655
Nuclear repulsion energy32.523431
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/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' 3607 3482        
2 A' 3452 3331        
3 A' 2909 2808        
4 A' 1676 1617        
5 A' 1430 1380        
6 A' 1395 1346        
7 A' 1057 1020        
8 A" 1165 1124        
9 A" 765 739        

Unscaled Zero Point Vibrational Energy (zpe) 8727.9 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 8423.3 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/cc-pVDZ
ABC
6.63854 1.11149 0.95208

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.798 0.000
N2 0.064 -0.529 0.000
H3 -1.027 1.080 0.000
H4 -0.758 -1.142 0.000
H5 0.954 -1.026 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32661.12622.10702.0298
N21.32661.94311.02541.0196
H31.12621.94312.23812.8908
H42.10701.02542.23811.7153
H52.02981.01962.89081.7153

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.758 C1 N2 H5 119.221
N2 C1 H3 104.482 H4 N2 H5 114.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability