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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-148.327170
Energy at 298.15K-148.329145
HF Energy-147.843071
Nuclear repulsion energy60.768269
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 MP2=FULL/6-31G**
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' 3304 3087 23.08      
2 A' 2411 2253 234.15      
3 A' 1475 1378 16.83      
4 A' 1182 1105 3.19      
5 A' 571 534 2.38      
6 A' 204 190 169.91      
7 A" 3443 3218 2.97      
8 A" 1137 1062 1.17      
9 A" 449 420 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 7088.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6623.0 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 MP2=FULL/6-31G**
ABC
9.12091 0.37131 0.35718

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.008 -1.157 0.000
N2 0.000 0.155 0.000
N3 -0.047 1.304 0.000
H4 0.140 -1.635 0.951
H5 0.140 -1.635 -0.951

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.31202.46111.07241.0724
N21.31201.14952.03162.0316
N32.46111.14953.09413.0941
H41.07242.03163.09411.9018
H51.07242.03163.09411.9018

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 178.008 N2 C1 H4 116.510
N2 C1 H5 116.510 H4 C1 H5 124.912
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability