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

using model chemistry: MP2=FULL/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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-187.412187
Energy at 298.15K-187.419428
HF Energy-186.986873
Nuclear repulsion energy116.556810
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/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 3180 3015 0.00      
2 Ag 3086 2925 0.00      
3 Ag 1579 1497 0.00      
4 Ag 1472 1395 0.00      
5 Ag 1246 1181 0.00      
6 Ag 1160 1099 0.00      
7 Ag 829 786 0.00      
8 Ag 571 541 0.00      
9 Au 3175 3010 27.47      
10 Au 1582 1500 12.70      
11 Au 1156 1096 0.19      
12 Au 274 260 7.54      
13 Au 146 138 2.69      
14 Bg 3175 3010 0.00      
15 Bg 1581 1499 0.00      
16 Bg 1059 1004 0.00      
17 Bg 197 187 0.00      
18 Bu 3180 3014 23.48      
19 Bu 3085 2925 21.85      
20 Bu 1578 1496 15.89      
21 Bu 1464 1387 5.07      
22 Bu 1157 1096 0.23      
23 Bu 928 880 0.90      
24 Bu 336 319 15.03      

Unscaled Zero Point Vibrational Energy (zpe) 18597.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 17630.1 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 MP2=FULL/3-21G*
ABC
1.27776 0.14117 0.13355

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.405 0.518 0.000
N2 -0.405 -0.518 0.000
C3 -0.405 1.803 0.000
C4 0.405 -1.803 0.000
H5 -1.477 1.589 0.000
H6 1.477 -1.589 0.000
H7 -0.118 2.370 0.890
H8 -0.118 2.370 -0.890
H9 0.118 -2.370 0.890
H10 0.118 -2.370 -0.890

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.31421.51882.32082.16492.36372.12002.12003.03513.0351
N21.31422.32081.51882.36372.16493.03513.03512.12002.1200
C31.51882.32083.69581.09353.87871.09321.09324.29854.2985
C42.32081.51883.69583.87871.09354.29854.29851.09321.0932
H52.16492.36371.09353.87874.33831.80251.80254.35944.3594
H62.36372.16493.87871.09354.33834.35944.35941.80251.8025
H72.12003.03511.09324.29851.80254.35941.77964.74535.0681
H82.12003.03511.09324.29851.80254.35941.77965.06814.7453
H93.03512.12004.29851.09324.35941.80254.74535.06811.7796
H103.03512.12004.29851.09324.35941.80255.06814.74531.7796

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 109.802 N1 C3 H5 110.892
N1 C3 H7 107.388 N1 C3 H8 107.388
N2 N1 C3 109.802 N2 C4 H6 110.892
N2 C4 H9 107.388 N2 C4 H10 107.388
H5 C3 H7 111.034 H5 C3 H8 111.034
H6 C4 H9 111.034 H6 C4 H10 111.034
H7 C3 H8 108.958 H9 C4 H10 108.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability