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=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-148.329869
Energy at 298.15K-148.331971
HF Energy-147.852764
Nuclear repulsion energy60.461167
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/cc-pVDZ
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' 3242 3081 18.39      
2 A' 2409 2289 209.37      
3 A' 1427 1356 16.54      
4 A' 1154 1097 4.82      
5 A' 561 533 6.57      
6 A' 310 294 173.75      
7 A" 3382 3214 3.84      
8 A" 1122 1067 1.37      
9 A" 439 417 1.72      

Unscaled Zero Point Vibrational Energy (zpe) 7022.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 6674.2 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/cc-pVDZ
ABC
8.70475 0.36797 0.35426

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.013 -1.167 0.000
N2 0.000 0.160 0.000
N3 -0.082 1.305 0.000
H4 0.247 -1.624 0.959
H5 0.247 -1.624 -0.959

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.32662.47351.08791.0879
N21.32661.14802.03982.0398
N32.47351.14803.09883.0988
H41.08792.03983.09881.9188
H51.08792.03983.09881.9188

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 176.485 N2 C1 H4 114.945
N2 C1 H5 114.945 H4 C1 H5 123.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability