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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-148.371663
Energy at 298.15K-148.373803
HF Energy-147.879648
Nuclear repulsion energy61.265803
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 CCD/6-311G**
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 3237 3092 16.48      
2 A1 2306 2203 526.39      
3 A1 1467 1401 34.77      
4 A1 1217 1163 4.95      
5 B1 583 557 2.53      
6 B1 324 310 157.08      
7 B2 3375 3224 1.20      
8 B2 1140 1089 2.20      
9 B2 435 416 1.07      

Unscaled Zero Point Vibrational Energy (zpe) 7042.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 6726.2 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 CCD/6-311G**
ABC
9.12324 0.37784 0.36282

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.145
N2 0.000 0.000 0.159
N3 0.000 0.000 1.291
H4 0.000 0.957 -1.640
H5 0.000 -0.957 -1.640

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30432.43681.07741.0774
N21.30431.13252.03732.0373
N32.43681.13253.08333.0833
H41.07742.03733.08331.9149
H51.07742.03733.08331.9149

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 117.295
N2 C1 H5 117.295 H4 C1 H5 125.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability