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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-148.336600
Energy at 298.15K-148.338731
HF Energy-147.854932
Nuclear repulsion energy60.642549
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/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 3230 3099 14.99      
2 A1 2159 2071 404.94      
3 A1 1449 1390 30.44      
4 A1 1208 1159 1.30      
5 B1 574 550 4.30      
6 B1 350 336 135.76      
7 B2 3371 3234 1.35      
8 B2 1120 1075 2.72      
9 B2 405 389 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 6933.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 6651.5 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 QCISD/cc-pVDZ
ABC
8.96613 0.37079 0.35607

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.153
N2 0.000 0.000 0.155
N3 0.000 0.000 1.306
H4 0.000 0.966 -1.655
H5 0.000 -0.966 -1.655

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30882.45971.08841.0884
N21.30881.15102.05222.0522
N32.45971.15103.11523.1152
H41.08842.05223.11521.9316
H51.08842.05223.11521.9316

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 117.461
N2 C1 H5 117.461 H4 C1 H5 125.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability