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All results from a given calculation for CH3NNCH3 ((Z)-1,2-Dimethyldiazene)

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-187.398649
Energy at 298.15K-187.405959
HF Energy-186.969875
Nuclear repulsion energy118.668034
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 3212 3067 2.19      
2 A1 3078 2939 7.36      
3 A1 1571 1500 0.04      
4 A1 1470 1404 14.19      
5 A1 1266 1209 6.03      
6 A1 1071 1023 12.75      
7 A1 758 724 1.10      
8 A1 359 343 0.64      
9 A2 3150 3008 0.00      
10 A2 1580 1509 0.00      
11 A2 1101 1052 0.00      
12 A2 441 421 0.00      
13 A2 102 97 0.00      
14 B1 3149 3007 30.27      
15 B1 1603 1530 25.29      
16 B1 969 926 0.97      
17 B1 202 193 0.08      
18 B2 3210 3065 24.28      
19 B2 3076 2937 0.12      
20 B2 1560 1490 13.24      
21 B2 1440 1375 0.67      
22 B2 1183 1130 4.37      
23 B2 828 790 14.80      
24 B2 576 550 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18477.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 17641.9 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
0.50249 0.21434 0.15938

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)
N1 0.000 0.651 0.818
N2 0.000 -0.651 0.818
C3 0.000 1.389 -0.534
C4 0.000 -1.389 -0.534
H5 0.000 2.451 -0.295
H6 0.000 -2.451 -0.295
H7 0.893 1.133 -1.115
H8 -0.893 1.133 -1.115
H9 -0.893 -1.133 -1.115
H10 0.893 -1.133 -1.115

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.30131.54022.44682.11713.29572.18322.18322.77752.7775
N21.30132.44681.54023.29572.11712.77752.77752.18322.1832
C31.54022.44682.77771.08883.84751.09581.09582.73752.7375
C42.44681.54022.77773.84751.08882.73752.73751.09581.0958
H52.11713.29571.08883.84754.90251.79091.79093.78343.7834
H63.29572.11713.84751.08884.90253.78343.78341.79091.7909
H72.18322.77751.09582.73751.79093.78341.78592.88482.2656
H82.18322.77751.09582.73751.79093.78341.78592.26562.8848
H92.77752.18322.73751.09583.78341.79092.88482.26561.7859
H102.77752.18322.73751.09583.78341.79092.26562.88481.7859

picture of (Z)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 118.639 N1 C3 H5 105.999
N1 C3 H7 110.705 N1 C3 H8 110.705
N2 N1 C3 118.639 N2 C4 H6 105.999
N2 C4 H9 110.705 N2 C4 H10 110.705
H5 C3 H7 110.126 H5 C3 H8 110.126
H6 C4 H9 110.126 H6 C4 H10 110.126
H7 C3 H8 109.151 H9 C4 H10 109.151
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability