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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-147.295143
Energy at 298.15K-147.297499
HF Energy-146.993794
Nuclear repulsion energy60.693539
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 CISD/3-21G
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 3259 3068 12.51      
2 A1 2079 1957 382.37      
3 A1 1517 1428 32.65      
4 A1 1193 1123 0.27      
5 B1 615 579 144.95      
6 B1 553 521 51.99      
7 B2 3382 3183 0.37      
8 B2 1197 1127 1.99      
9 B2 427 402 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7110.6 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 6693.2 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 CISD/3-21G
ABC
9.35319 0.37014 0.35605

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.152
N2 0.000 0.000 0.154
N3 0.000 0.000 1.308
H4 0.000 0.946 -1.665
H5 0.000 -0.946 -1.665

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30612.45991.07591.0759
N21.30611.15392.05042.0504
N32.45991.15393.11993.1199
H41.07592.05043.11991.8912
H51.07592.05043.11991.8912

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 118.491
N2 C1 H5 118.491 H4 C1 H5 123.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability