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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-188.677591
Energy at 298.15K-188.685034
HF Energy-188.066344
Nuclear repulsion energy119.843675
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 MP3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3200 3004 0.00      
2 Ag 3101 2911 0.00      
3 Ag 1738 1631 0.00      
4 Ag 1536 1441 0.00      
5 Ag 1472 1381 0.00      
6 Ag 1258 1181 0.00      
7 Ag 970 911 0.00      
8 Ag 614 576 0.00      
9 Au 3188 2992 28.21      
10 Au 1534 1440 13.24      
11 Au 1169 1097 1.09      
12 Au 296 278 7.21      
13 Au 155 146 1.89      
14 Bg 3188 2993 0.00      
15 Bg 1534 1439 0.00      
16 Bg 1070 1005 0.00      
17 Bg 216 202 0.00      
18 Bu 3200 3003 28.07      
19 Bu 3101 2911 33.11      
20 Bu 1541 1447 19.64      
21 Bu 1472 1382 2.50      
22 Bu 1177 1105 0.48      
23 Bu 1075 1009 4.94      
24 Bu 362 340 14.24      

Unscaled Zero Point Vibrational Energy (zpe) 19082.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 17911.1 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 MP3/6-31G*
ABC
1.37687 0.14867 0.14127

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.377 0.495 0.000
N2 -0.377 -0.495 0.000
C3 -0.377 1.755 0.000
C4 0.377 -1.755 0.000
H5 -1.457 1.583 0.000
H6 1.457 -1.583 0.000
H7 -0.077 2.325 0.884
H8 -0.077 2.325 -0.884
H9 0.077 -2.325 0.884
H10 0.077 -2.325 -0.884

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24521.46792.25042.13232.34242.08202.08202.97102.9710
N21.24522.25041.46792.34242.13232.97102.97102.08202.0820
C31.46792.25043.58991.09373.80871.09401.09404.19924.1992
C42.25041.46793.58993.80871.09374.19924.19921.09401.0940
H52.13232.34241.09373.80874.30311.79931.79934.29044.2904
H62.34242.13233.80871.09374.30314.29044.29041.79931.7993
H72.08202.97101.09404.19921.79934.29041.76824.65254.9772
H82.08202.97101.09404.19921.79934.29041.76824.97724.6525
H92.97102.08204.19921.09404.29041.79934.65254.97721.7682
H102.97102.08204.19921.09404.29041.79934.97724.65251.7682

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 111.822 N1 C3 H5 111.867
N1 C3 H7 107.824 N1 C3 H8 107.824
N2 N1 C3 111.822 N2 C4 H6 111.867
N2 C4 H9 107.824 N2 C4 H10 107.824
H5 C3 H7 110.670 H5 C3 H8 110.670
H6 C4 H9 110.670 H6 C4 H10 110.670
H7 C3 H8 107.831 H9 C4 H10 107.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability