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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-188.726811
Energy at 298.15K 
HF Energy-188.061168
Nuclear repulsion energy122.121615
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/6-31+G**
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 3240 3053 1.11      
2 A1 3105 2926 19.06      
3 A1 1696 1598 8.99      
4 A1 1530 1441 0.08      
5 A1 1466 1381 11.64      
6 A1 1131 1066 2.92      
7 A1 915 862 0.53      
8 A1 385 363 0.40      
9 A2 3186 3002 0.00      
10 A2 1534 1445 0.00      
11 A2 1105 1041 0.00      
12 A2 463 436 0.00      
13 A2 91i 86i 0.00      
14 B1 3185 3001 36.79      
15 B1 1560 1470 22.78      
16 B1 980 923 9.37      
17 B1 218 205 0.58      
18 B2 3239 3052 30.10      
19 B2 3102 2923 3.53      
20 B2 1516 1428 11.84      
21 B2 1446 1362 1.62      
22 B2 1211 1141 11.55      
23 B2 1010 951 4.07      
24 B2 630 593 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 18879.3 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 17789.9 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 CCD/6-31+G**
ABC
0.54293 0.22509 0.16928

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.624 -0.784
N2 0.000 -0.624 -0.784
C3 0.000 1.355 0.505
C4 0.000 -1.355 0.505
H5 0.000 2.414 0.270
H6 0.000 -2.414 0.270
H7 -0.888 1.115 1.093
H8 0.888 1.115 1.093
H9 0.888 -1.115 1.093
H10 -0.888 -1.115 1.093

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24821.48112.36122.07743.21602.13382.13382.70892.7089
N21.24822.36121.48113.21602.07742.70892.70892.13382.1338
C31.48112.36122.70921.08553.77631.09181.09182.69002.6900
C42.36121.48112.70923.77631.08552.69002.69001.09181.0918
H52.07743.21601.08553.77634.82881.77581.77583.73183.7318
H63.21602.07743.77631.08554.82883.73183.73181.77581.7758
H72.13382.70891.09182.69001.77583.73181.77582.85152.2310
H82.13382.70891.09182.69001.77583.73181.77582.23102.8515
H92.70892.13382.69001.09183.73181.77582.85152.23101.7758
H102.70892.13382.69001.09183.73181.77582.23102.85151.7758

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 119.552 N1 C3 H5 107.065
N1 C3 H7 111.160 N1 C3 H8 111.160
N2 N1 C3 119.552 N2 C4 H6 107.065
N2 C4 H9 111.160 N2 C4 H10 111.160
H5 C3 H7 109.293 H5 C3 H8 109.293
H6 C4 H9 109.293 H6 C4 H10 109.293
H7 C3 H8 108.829 H9 C4 H10 108.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability