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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-188.651541
Energy at 298.15K-188.658909
HF Energy-188.045178
Nuclear repulsion energy121.851906
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
4/u)
Dep P Dep U
1 A1 3238 3051 1.02      
2 A1 3092 2913 10.38      
3 A1 1580 1489 3.49      
4 A1 1528 1440 1.06      
5 A1 1458 1374 21.99      
6 A1 1125 1060 4.51      
7 A1 904 852 0.36      
8 A1 386 363 0.55      
9 A2 3180 2996 0.00      
10 A2 1543 1453 0.00      
11 A2 1113 1049 0.00      
12 A2 471 444 0.00      
13 A2 23 22 0.00      
14 B1 3175 2991 26.52      
15 B1 1571 1480 23.58      
16 B1 977 920 2.46      
17 B1 228 215 0.17      
18 B2 3238 3050 26.02      
19 B2 3092 2914 0.84      
20 B2 1522 1434 12.63      
21 B2 1442 1359 0.59      
22 B2 1210 1140 8.28      
23 B2 996 939 9.07      
24 B2 626 589 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 18858.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 17768.6 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
0.54177 0.22451 0.16886

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 1.354 0.504
C4 0.000 -1.354 0.504
H5 0.000 2.418 0.274
H6 0.000 -2.418 0.274
H7 -0.889 1.111 1.096
H8 0.889 1.111 1.096
H9 0.889 -1.111 1.096
H10 -0.889 -1.111 1.096

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26181.47802.36672.07743.22772.13492.13492.71302.7130
N21.26182.36671.47803.22772.07742.71302.71302.13492.1349
C31.47802.36672.70801.08863.77901.09531.09532.68592.6859
C42.36671.47802.70803.77901.08862.68592.68591.09531.0953
H52.07743.22771.08863.77904.83611.78181.78183.73043.7304
H63.22772.07743.77901.08864.83613.73043.73041.78181.7818
H72.13492.71301.09532.68591.78183.73041.77782.84492.2210
H82.13492.71301.09532.68591.78183.73041.77782.22102.8449
H92.71302.13492.68591.09533.73041.78182.84492.22101.7778
H102.71302.13492.68591.09533.73041.78182.22102.84491.7778

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 119.291 N1 C3 H5 107.101
N1 C3 H7 111.254 N1 C3 H8 111.254
N2 N1 C3 119.291 N2 C4 H6 107.101
N2 C4 H9 111.254 N2 C4 H10 111.254
H5 C3 H7 109.353 H5 C3 H8 109.353
H6 C4 H9 109.353 H6 C4 H10 109.353
H7 C3 H8 108.494 H9 C4 H10 108.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability