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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: MP3=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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-94.305189
Energy at 298.15K-94.308099
HF Energy-93.989305
Nuclear repulsion energy32.700805
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/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' 3662 3443 24.85      
2 A' 3521 3310 0.17      
3 A' 2955 2778 140.97      
4 A' 1703 1602 21.98      
5 A' 1478 1390 12.78      
6 A' 1417 1332 19.15      
7 A' 1077 1013 16.84      
8 A" 1178 1108 11.12      
9 A" 784 737 161.76      

Unscaled Zero Point Vibrational Energy (zpe) 8887.1 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 8356.6 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/cc-pVDZ
ABC
6.69739 1.12489 0.96313

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.064 0.792 0.000
N2 0.064 -0.526 0.000
H3 -1.021 1.082 0.000
H4 -0.757 -1.133 0.000
H5 0.950 -1.023 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31761.12232.09252.0197
N21.31761.93911.02101.0161
H31.12231.93912.23042.8832
H42.09251.02102.23041.7104
H52.01971.01612.88321.7104

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.487 C1 N2 H5 119.309
N2 C1 H3 104.975 H4 N2 H5 114.205
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability