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

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-187.377963
Energy at 298.15K-187.385354
HF Energy-186.994666
Nuclear repulsion energy118.116758
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 CID/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 Ag 3208 2988 0.00      
2 Ag 3122 2909 0.00      
3 Ag 1609 1499 0.00      
4 Ag 1547 1442 0.00      
5 Ag 1479 1377 0.00      
6 Ag 1237 1152 0.00      
7 Ag 900 838 0.00      
8 Ag 597 556 0.00      
9 Au 3196 2977 30.98      
10 Au 1597 1488 13.83      
11 Au 1187 1105 0.22      
12 Au 287 268 8.41      
13 Au 153 142 2.44      
14 Bg 3196 2977 0.00      
15 Bg 1596 1487 0.00      
16 Bg 1089 1014 0.00      
17 Bg 209 194 0.00      
18 Bu 3207 2988 26.22      
19 Bu 3119 2906 27.40      
20 Bu 1596 1487 18.99      
21 Bu 1496 1394 4.05      
22 Bu 1195 1114 0.45      
23 Bu 984 917 1.34      
24 Bu 346 322 16.40      

Unscaled Zero Point Vibrational Energy (zpe) 19075.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 17770.4 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 CID/3-21G
ABC
1.35757 0.14319 0.13616

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.383 0.502 0.000
N2 -0.383 -0.502 0.000
C3 -0.383 1.794 0.000
C4 0.383 -1.794 0.000
H5 -1.458 1.610 0.000
H6 1.458 -1.610 0.000
H7 -0.085 2.355 0.887
H8 -0.085 2.355 -0.887
H9 0.085 -2.355 0.887
H10 0.085 -2.355 -0.887

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26361.50162.29602.14862.36992.10662.10663.00643.0064
N21.26362.29601.50162.36992.14863.00643.00642.10662.1066
C31.50162.29603.66821.09043.86961.09081.09084.26814.2681
C42.29601.50163.66823.86961.09044.26814.26811.09081.0908
H52.14862.36991.09043.86964.34391.79591.79594.34604.3460
H62.36992.14863.86961.09044.34394.34604.34601.79591.7959
H72.10663.00641.09084.26811.79594.34601.77314.71305.0355
H82.10663.00641.09084.26811.79594.34601.77315.03554.7130
H93.00642.10664.26811.09084.34601.79594.71305.03551.7731
H103.00642.10664.26811.09084.34601.79595.03554.71301.7731

picture of (E)-1,2-Dimethyldiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 C4 111.979 N1 C3 H5 110.984
N1 C3 H7 107.647 N1 C3 H8 107.647
N2 N1 C3 111.979 N2 C4 H6 110.984
N2 C4 H9 107.647 N2 C4 H10 107.647
H5 C3 H7 110.849 H5 C3 H8 110.849
H6 C4 H9 110.849 H6 C4 H10 110.849
H7 C3 H8 108.739 H9 C4 H10 108.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability