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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-147.289716
Energy at 298.15K-147.292076
HF Energy-146.994238
Nuclear repulsion energy60.823073
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 CID/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 3265 3041 13.76      
2 A1 2143 1996 432.53      
3 A1 1517 1413 33.62      
4 A1 1197 1115 0.88      
5 B1 606 564 124.16      
6 B1 553 516 80.54      
7 B2 3388 3156 0.24      
8 B2 1199 1117 1.68      
9 B2 435 406 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 7150.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6661.8 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 CID/3-21G
ABC
9.34574 0.37159 0.35738

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.151
N2 0.000 0.000 0.157
N3 0.000 0.000 1.304
H4 0.000 0.946 -1.663
H5 0.000 -0.946 -1.663

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30732.45501.07561.0756
N21.30731.14772.05052.0505
N32.45501.14773.11413.1141
H41.07562.05053.11411.8920
H51.07562.05053.11411.8920

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 118.422
N2 C1 H5 118.422 H4 C1 H5 123.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability