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

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-188.914758
Energy at 298.15K-188.922239
HF Energy-188.120504
Nuclear repulsion energy122.841465
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 CCD/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3180 3043 0.48      
2 A1 3055 2924 14.48      
3 A1 1691 1618 5.96      
4 A1 1505 1440 0.05      
5 A1 1436 1374 12.01      
6 A1 1120 1072 2.75      
7 A1 915 875 0.71      
8 A1 386 370 0.58      
9 A2 3128 2994 0.00      
10 A2 1515 1450 0.00      
11 A2 1110 1063 0.00      
12 A2 474 453 0.00      
13 A2 55 53 0.00      
14 B1 3126 2992 26.47      
15 B1 1540 1474 22.54      
16 B1 977 935 6.16      
17 B1 233 223 0.56      
18 B2 3178 3042 27.78      
19 B2 3053 2922 1.96      
20 B2 1492 1427 12.54      
21 B2 1417 1356 1.93      
22 B2 1204 1152 12.25      
23 B2 1007 964 4.18      
24 B2 633 606 0.46      

Unscaled Zero Point Vibrational Energy (zpe) 18714.5 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 17909.7 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 CCD/aug-cc-pVTZ
ABC
0.54483 0.22951 0.17191

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.618 -0.783
N2 0.000 -0.618 -0.783
C3 0.000 1.340 0.503
C4 0.000 -1.340 0.503
H5 0.000 2.403 0.280
H6 0.000 -2.403 0.280
H7 -0.886 1.095 1.091
H8 0.886 1.095 1.091
H9 0.886 -1.095 1.091
H10 -0.886 -1.095 1.091

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23651.47452.34272.07703.20242.12712.12712.68932.6893
N21.23652.34271.47453.20242.07702.68932.68932.12712.1271
C31.47452.34272.68051.08543.74951.09171.09172.65742.6574
C42.34271.47452.68053.74951.08542.65742.65741.09171.0917
H52.07703.20241.08543.74954.80521.77561.77563.69813.6981
H63.20242.07703.74951.08544.80523.69813.69811.77561.7756
H72.12712.68931.09172.65741.77563.69811.77262.81742.1900
H82.12712.68931.09172.65741.77563.69811.77262.19002.8174
H92.68932.12712.65741.09173.69811.77562.81742.19001.7726
H102.68932.12712.65741.09173.69811.77562.19002.81741.7726

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 119.319 N1 C3 H5 107.488
N1 C3 H7 111.093 N1 C3 H8 111.093
N2 N1 C3 119.319 N2 C4 H6 107.488
N2 C4 H9 111.093 N2 C4 H10 111.093
H5 C3 H7 109.292 H5 C3 H8 109.292
H6 C4 H9 109.292 H6 C4 H10 109.292
H7 C3 H8 108.553 H9 C4 H10 108.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability