return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-148.354603
Energy at 298.15K 
HF Energy-147.873432
Nuclear repulsion energy60.878658
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3237 3076 22.43      
2 A1 2395 2276 260.78      
3 A1 1447 1375 24.39      
4 A1 1169 1111 4.77      
5 B1 564 536 1.99      
6 B1 228i 217i 193.94      
7 B2 3379 3211 4.41      
8 B2 1134 1078 0.31      
9 B2 448 426 1.07      

Unscaled Zero Point Vibrational Energy (zpe) 6773.1 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6436.5 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 MP2/6-311G*
ABC
9.09140 0.37270 0.35802

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.155
N2 0.000 0.000 0.147
N3 0.000 0.000 1.319
H4 0.000 0.922 -1.664
H5 0.000 -0.922 -1.664

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30112.47321.05341.0534
N21.30111.17202.03212.0321
N32.47321.17203.12223.1222
H41.05342.03213.12221.8435
H51.05342.03213.12221.8435

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 180.000 N2 C1 H4 118.951
N2 C1 H5 118.951 H4 C1 H5 122.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability