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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G
 hartrees
Energy at 0K-147.326065
Energy at 298.15K-147.328086
HF Energy-146.990459
Nuclear repulsion energy60.005905
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/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 3247 3100 20.96      
2 A1 2239 2138 202.31      
3 A1 1478 1412 22.15      
4 A1 1077 1029 5.29      
5 B1 536 511 3.05      
6 B1 265 253 238.21      
7 B2 3380 3227 0.36      
8 B2 1165 1112 0.29      
9 B2 437 417 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 6911.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6599.2 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/3-21G
ABC
9.19197 0.36049 0.34689

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.174
N2 0.000 0.000 0.162
N3 0.000 0.000 1.322
H4 0.000 0.954 -1.674
H5 0.000 -0.954 -1.674

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.33592.49591.07701.0770
N21.33591.15992.06912.0691
N32.49591.15993.14423.1442
H41.07702.06913.14421.9077
H51.07702.06913.14421.9077

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 117.670
N2 C1 H5 117.670 H4 C1 H5 124.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability