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

using model chemistry: MP4=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.773345
Energy at 298.15K-188.780706
HF Energy-188.079595
Nuclear repulsion energy118.998414
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 MP4=FULL/cc-pVDZ
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 3159 3049        
2 Ag 3049 2942        
3 Ag 1582 1527        
4 Ag 1462 1411        
5 Ag 1399 1350        
6 Ag 1210 1167        
7 Ag 930 898        
8 Ag 596 575        
9 Au 3151 3041        
10 Au 1472 1421        
11 Au 1125 1086        
12 Au 286 276        
13 Au 146 141        
14 Bg 3151 3041        
15 Bg 1471 1420        
16 Bg 1029 993        
17 Bg 208 201        
18 Bu 3159 3049        
19 Bu 3048 2941        
20 Bu 1470 1419        
21 Bu 1400 1351        
22 Bu 1125 1085        
23 Bu 1038 1002        
24 Bu 354 341        

Unscaled Zero Point Vibrational Energy (zpe) 18509.5 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 17863.5 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 MP4=FULL/cc-pVDZ
ABC
1.34027 0.14743 0.13988

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.384 0.501 0.000
N2 -0.384 -0.501 0.000
C3 -0.384 1.760 0.000
C4 0.384 -1.760 0.000
H5 -1.473 1.577 0.000
H6 1.473 -1.577 0.000
H7 -0.085 2.340 0.891
H8 -0.085 2.340 -0.891
H9 0.085 -2.340 0.891
H10 0.085 -2.340 -0.891

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26161.47472.26082.14622.34602.09672.09672.99212.9921
N21.26162.26081.47472.34602.14622.99212.99212.09672.0967
C31.47472.26083.60281.10493.81891.10451.10454.22174.2217
C42.26081.47473.60283.81891.10494.22174.22171.10451.1045
H52.14622.34601.10493.81894.31611.81781.81784.30844.3084
H62.34602.14623.81891.10494.31614.30844.30841.81781.8178
H72.09672.99211.10454.22171.81784.30841.78294.68265.0105
H82.09672.99211.10454.22171.81784.30841.78295.01054.6826
H92.99212.09674.22171.10454.30841.81784.68265.01051.7829
H102.99212.09674.22171.10454.30841.81785.01054.68261.7829

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 111.188 N1 C3 H5 111.812
N1 C3 H7 107.900 N1 C3 H8 107.900
N2 N1 C3 111.188 N2 C4 H6 111.812
N2 C4 H9 107.900 N2 C4 H10 107.900
H5 C3 H7 110.724 H5 C3 H8 110.724
H6 C4 H9 110.724 H6 C4 H10 110.724
H7 C3 H8 107.619 H9 C4 H10 107.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability