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: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-148.312194
Energy at 298.15K-148.314380
HF Energy-147.839582
Nuclear repulsion energy60.795329
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3242 3087 13.58      
2 A1 2160 2057 373.70      
3 A1 1483 1412 26.49      
4 A1 1226 1167 0.04      
5 B1 575 548 7.03      
6 B1 407 387 140.63      
7 B2 3368 3207 0.23      
8 B2 1145 1090 2.14      
9 B2 412 392 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 7008.3 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6674.0 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 QCISD/6-31G*
ABC
9.17698 0.37250 0.35797

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.148
N2 0.000 0.000 0.151
N3 0.000 0.000 1.305
H4 0.000 0.955 -1.653
H5 0.000 -0.955 -1.653

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.29912.45361.08011.0801
N21.29911.15452.04132.0413
N32.45361.15453.10903.1090
H41.08012.04133.10901.9093
H51.08012.04133.10901.9093

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 117.890
N2 C1 H5 117.890 H4 C1 H5 124.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability