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: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-148.378841
Energy at 298.15K-148.381000
HF Energy-147.878676
Nuclear repulsion energy61.100727
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 CCSD/6-311G**
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 3229 3229 13.87      
2 A1 2195 2195 452.99      
3 A1 1465 1465 34.52      
4 A1 1212 1212 2.57      
5 B1 575 575 4.74      
6 B1 360 360 146.41      
7 B2 3365 3365 0.83      
8 B2 1136 1136 2.60      
9 B2 419 419 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 6977.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6977.6 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 CCSD/6-311G**
ABC
9.14020 0.37597 0.36112

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.147
N2 0.000 0.000 0.156
N3 0.000 0.000 1.296
H4 0.000 0.957 -1.644
H5 0.000 -0.957 -1.644

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30282.44291.07791.0779
N21.30281.14012.03812.0381
N32.44291.14013.09153.0915
H41.07792.03813.09151.9131
H51.07792.03813.09151.9131

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 117.452
N2 C1 H5 117.452 H4 C1 H5 125.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability