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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-146.135737
Energy at 298.15K-146.137842
HF Energy-145.897179
Nuclear repulsion energy57.750943
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3376 3001 17.25      
2 A' 2581 2294 6.97      
3 A' 1601 1423 2.91      
4 A' 1073 954 7.77      
5 A' 686 610 132.64      
6 A' 415 369 9.05      
7 A" 3537 3144 0.03      
8 A" 1259 1119 6.41      
9 A" 403 358 0.69      

Unscaled Zero Point Vibrational Energy (zpe) 7465.4 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 6636.0 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/STO-3G
ABC
7.53051 0.33449 0.32655

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.381 -1.182 0.000
N2 0.000 0.178 0.000
N3 -0.599 1.227 0.000
H4 0.954 -1.370 0.927
H5 0.954 -1.370 -0.927

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.41182.60031.10611.1061
N21.41181.20812.04082.0408
N32.60031.20813.16463.1646
H41.10612.04083.16461.8542
H51.10612.04083.16461.8542

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 165.922 N2 C1 H4 107.675
N2 C1 H5 107.675 H4 C1 H5 113.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability