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

using model chemistry: MP2=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-188.700385
Energy at 298.15K 
HF Energy-188.054835
Nuclear repulsion energy122.078376
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3266 3052 1.30      
2 A1 3115 2911 11.87      
3 A1 1579 1475 4.03      
4 A1 1526 1426 1.39      
5 A1 1453 1358 16.55      
6 A1 1123 1049 3.78      
7 A1 906 846 0.28      
8 A1 384 359 0.49      
9 A2 3210 2999 0.00      
10 A2 1541 1440 0.00      
11 A2 1108 1035 0.00      
12 A2 470 439 0.00      
13 A2 44i 41i 0.00      
14 B1 3204 2994 29.35      
15 B1 1570 1467 20.07      
16 B1 971 908 3.67      
17 B1 227 212 0.16      
18 B2 3266 3051 28.64      
19 B2 3116 2912 1.31      
20 B2 1521 1421 10.02      
21 B2 1435 1341 1.43      
22 B2 1207 1128 9.78      
23 B2 997 931 8.59      
24 B2 624 583 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 18887.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 17648.0 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/6-31G**
ABC
0.54186 0.22583 0.16950

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.631 -0.785
N2 0.000 -0.631 -0.785
C3 0.000 1.350 0.505
C4 0.000 -1.350 0.505
H5 0.000 2.410 0.282
H6 0.000 -2.410 0.282
H7 -0.884 1.104 1.093
H8 0.884 1.104 1.093
H9 0.884 -1.104 1.093
H10 -0.884 -1.104 1.093

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26171.47712.36392.07513.22312.12972.12972.70572.7057
N21.26172.36391.47713.22312.07512.70572.70572.12972.1297
C31.47712.36392.69961.08373.76681.09031.09032.67372.6737
C42.36391.47712.69963.76681.08372.67372.67371.09031.0903
H52.07513.22311.08373.76684.82071.77401.77403.71343.7134
H63.22312.07513.76681.08374.82073.71343.71341.77401.7740
H72.12972.70571.09032.67371.77403.71341.76832.82852.2077
H82.12972.70571.09032.67371.77403.71341.76832.20772.8285
H92.70572.12972.67371.09033.71341.77402.82852.20771.7683
H102.70572.12972.67371.09033.71341.77402.20772.82851.7683

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 119.128 N1 C3 H5 107.268
N1 C3 H7 111.209 N1 C3 H8 111.209
N2 N1 C3 119.128 N2 C4 H6 107.268
N2 C4 H9 111.209 N2 C4 H10 111.209
H5 C3 H7 109.376 H5 C3 H8 109.376
H6 C4 H9 109.376 H6 C4 H10 109.376
H7 C3 H8 108.375 H9 C4 H10 108.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability