return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-148.410907
Energy at 298.15K-148.413021
HF Energy-147.872042
Nuclear repulsion energy60.864568
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/6-311G*
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' 3230 3059 17.61      
2 A' 2398 2271 236.94      
3 A' 1451 1374 21.63      
4 A' 1160 1098 4.48      
5 A' 562 532 7.43      
6 A' 315 298 198.59      
7 A" 3364 3186 2.49      
8 A" 1148 1087 0.63      
9 A" 447 423 1.20      

Unscaled Zero Point Vibrational Energy (zpe) 7036.9 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6664.6 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 MP2=FULL/6-311G*
ABC
8.92280 0.37255 0.35865

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 -1.159 0.000
N2 0.000 0.159 0.000
N3 -0.064 1.298 0.000
H4 0.215 -1.622 0.951
H5 0.215 -1.622 -0.951

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.31772.45741.07841.0784
N21.31771.14062.03012.0301
N32.45741.14063.08313.0831
H41.07842.03013.08311.9011
H51.07842.03013.08311.9011

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 176.913 N2 C1 H4 115.468
N2 C1 H5 115.468 H4 C1 H5 123.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability