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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-148.383551
Energy at 298.15K-148.385578
HF Energy-147.861260
Nuclear repulsion energy60.304121
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(T)/aug-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 A1 3195 3075        
2 A1 2111 2032        
3 A1 1426 1372        
4 A1 1169 1125        
5 B1 537 517        
6 B1 299 288        
7 B2 3337 3212        
8 B2 1102 1060        
9 B2 387 373        

Unscaled Zero Point Vibrational Energy (zpe) 6781.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6527.4 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(T)/aug-cc-pVDZ
ABC
8.94233 0.36634 0.35192

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.161
N2 0.000 0.000 0.155
N3 0.000 0.000 1.315
H4 0.000 0.967 -1.661
H5 0.000 -0.967 -1.661

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.31652.47561.08881.0888
N21.31651.15912.05802.0580
N32.47561.15913.12903.1290
H41.08882.05803.12901.9342
H51.08882.05803.12901.9342

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 117.347
N2 C1 H5 117.347 H4 C1 H5 125.305
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability