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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-188.673483
Energy at 298.15K 
HF Energy-188.046128
Nuclear repulsion energy121.766320
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 CCSD/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 3191 3014 1.99      
2 A1 3068 2897 13.43      
3 A1 1680 1586 7.49      
4 A1 1526 1441 0.46      
5 A1 1459 1378 16.00      
6 A1 1128 1065 3.43      
7 A1 906 856 0.75      
8 A1 386 364 0.45      
9 A2 3141 2966 0.00      
10 A2 1533 1448 0.00      
11 A2 1111 1049 0.00      
12 A2 471 445 0.00      
13 A2 55i 52i 0.00      
14 B1 3141 2966 34.66      
15 B1 1561 1474 21.49      
16 B1 983 929 3.15      
17 B1 222 210 0.29      
18 B2 3190 3012 33.21      
19 B2 3064 2893 2.55      
20 B2 1513 1429 11.25      
21 B2 1439 1359 1.95      
22 B2 1210 1143 14.67      
23 B2 997 941 7.69      
24 B2 629 594 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 18746.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 17702.3 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 CCSD/6-31G*
ABC
0.54056 0.22374 0.16838

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.625 -0.785
N2 0.000 -0.625 -0.785
C3 0.000 1.358 0.505
C4 0.000 -1.358 0.505
H5 0.000 2.424 0.268
H6 0.000 -2.424 0.268
H7 -0.892 1.120 1.099
H8 0.892 1.120 1.099
H9 0.892 -1.120 1.099
H10 -0.892 -1.120 1.099

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.25091.48372.36642.08393.22612.14202.14202.71852.7185
N21.25092.36641.48373.22612.08392.71852.71852.14202.1420
C31.48372.36642.71671.09183.78981.09751.09752.69992.6999
C42.36641.48372.71673.78981.09182.69992.69991.09751.0975
H52.08393.22611.09183.78984.84801.78511.78513.74773.7477
H63.22612.08393.78981.09184.84803.74773.74771.78511.7851
H72.14202.71851.09752.69991.78513.74771.78352.86312.2398
H82.14202.71851.09752.69991.78513.74771.78352.23982.8631
H92.71852.14202.69991.09753.74771.78512.86312.23981.7835
H102.71852.14202.69991.09753.74771.78512.23982.86311.7835

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 119.600 N1 C3 H5 107.042
N1 C3 H7 111.287 N1 C3 H8 111.287
N2 N1 C3 119.600 N2 C4 H6 107.042
N2 C4 H9 111.287 N2 C4 H10 111.287
H5 C3 H7 109.250 H5 C3 H8 109.250
H6 C4 H9 109.250 H6 C4 H10 109.250
H7 C3 H8 108.683 H9 C4 H10 108.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability