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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-188.710681
Energy at 298.15K-188.718042
HF Energy-188.063795
Nuclear repulsion energy119.177107
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(T)/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 Ag 3148 3029        
2 Ag 3051 2935        
3 Ag 1624 1563        
4 Ag 1515 1457        
5 Ag 1447 1392        
6 Ag 1229 1182        
7 Ag 944 909        
8 Ag 600 577        
9 Au 3137 3018        
10 Au 1517 1460        
11 Au 1150 1106        
12 Au 288 277        
13 Au 142 137        
14 Bg 3137 3018        
15 Bg 1517 1459        
16 Bg 1054 1014        
17 Bg 209 201        
18 Bu 3148 3028        
19 Bu 3050 2934        
20 Bu 1522 1465        
21 Bu 1447 1392        
22 Bu 1158 1114        
23 Bu 1040 1000        
24 Bu 355 342        

Unscaled Zero Point Vibrational Energy (zpe) 18713.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 18004.3 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(T)/6-31G*
ABC
1.35182 0.14743 0.13994

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.382 0.501 0.000
N2 -0.382 -0.501 0.000
C3 -0.382 1.761 0.000
C4 0.382 -1.761 0.000
H5 -1.465 1.583 0.000
H6 1.465 -1.583 0.000
H7 -0.084 2.334 0.887
H8 -0.084 2.334 -0.887
H9 0.084 -2.334 0.887
H10 0.084 -2.334 -0.887

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26011.47472.26222.14112.34782.08952.08952.98542.9854
N21.26012.26221.47472.34782.14112.98542.98542.08952.0895
C31.47472.26223.60501.09743.82051.09761.09764.21644.2164
C42.26221.47473.60503.82051.09744.21644.21641.09761.0976
H52.14112.34781.09743.82054.31331.80591.80594.30424.3042
H62.34782.14113.82051.09744.31334.30424.30421.80591.8059
H72.08952.98541.09764.21641.80594.30421.77504.67104.9969
H82.08952.98541.09764.21641.80594.30421.77504.99694.6710
H92.98542.08954.21641.09764.30421.80594.67104.99691.7750
H102.98542.08954.21641.09764.30421.80594.99694.67101.7750

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 111.380 N1 C3 H5 111.860
N1 C3 H7 107.742 N1 C3 H8 107.742
N2 N1 C3 111.380 N2 C4 H6 111.860
N2 C4 H9 107.742 N2 C4 H10 107.742
H5 C3 H7 110.714 H5 C3 H8 110.714
H6 C4 H9 110.714 H6 C4 H10 110.714
H7 C3 H8 107.911 H9 C4 H10 107.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability