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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-26.169235
Energy at 298.15K-26.171275
HF Energy-25.832141
Nuclear repulsion energy31.458684
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/CEP-121G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3121 3046 9.86      
2 A' 2251 2197 248.33      
3 A' 1436 1401 22.61      
4 A' 1015 990 7.83      
5 A' 502 490 100.56      
6 A' 331 323 149.53      
7 A" 3270 3192 0.45      
8 A" 1156 1129 2.40      
9 A" 400 390 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 6740.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6578.5 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 MP2/CEP-121G
ABC
8.59011 0.34715 0.33522

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.112 -1.201 0.000
N2 0.000 0.166 0.000
N3 -0.213 1.328 0.000
H4 0.410 -1.626 0.957
H5 0.410 -1.626 -0.957

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.37082.54931.08881.0888
N21.37081.18162.07182.0718
N32.54931.18163.16653.1665
H41.08882.07183.16651.9138
H51.08882.07183.16651.9138

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 174.288 N2 C1 H4 114.288
N2 C1 H5 114.288 H4 C1 H5 123.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability