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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-188.935330
Energy at 298.15K-188.942797
HF Energy-188.116540
Nuclear repulsion energy123.154211
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/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 3209 3046 0.17      
2 A1 3077 2921 11.25      
3 A1 1574 1494 5.10      
4 A1 1494 1418 0.42      
5 A1 1415 1344 19.62      
6 A1 1101 1045 4.16      
7 A1 912 866 0.25      
8 A1 386 367 0.83      
9 A2 3150 2991 0.00      
10 A2 1512 1436 0.00      
11 A2 1090 1035 0.00      
12 A2 472 448 0.00      
13 A2 57 54 0.00      
14 B1 3143 2984 22.07      
15 B1 1537 1460 24.15      
16 B1 947 899 4.48      
17 B1 241 229 0.26      
18 B2 3207 3045 22.90      
19 B2 3079 2924 0.85      
20 B2 1486 1411 15.16      
21 B2 1396 1326 0.79      
22 B2 1183 1123 9.85      
23 B2 999 949 8.64      
24 B2 624 593 0.48      

Unscaled Zero Point Vibrational Energy (zpe) 18644.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 17701.4 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/cc-pVTZ
ABC
0.54663 0.23184 0.17327

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.624 0.782
N2 0.000 -0.624 0.782
C3 0.000 1.330 -0.502
C4 0.000 -1.330 -0.502
H5 0.000 2.390 -0.293
H6 0.000 -2.390 -0.293
H7 0.881 1.078 -1.087
H8 -0.881 1.078 -1.087
H9 -0.881 -1.078 -1.087
H10 0.881 -1.078 -1.087

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.24791.46562.33852.06783.20022.11622.11622.67752.6775
N21.24792.33851.46563.20022.06782.67752.67752.11622.1162
C31.46562.33852.66081.08023.72651.08761.08762.63052.6305
C42.33851.46562.66083.72651.08022.63052.63051.08761.0876
H52.06783.20021.08023.72654.78041.76891.76893.66553.6655
H63.20022.06783.72651.08024.78043.66553.66551.76891.7689
H72.11622.67751.08762.63051.76893.66551.76212.78452.1561
H82.11622.67751.08762.63051.76893.66551.76212.15612.7845
H92.67752.11622.63051.08763.66551.76892.78452.15611.7621
H102.67752.11622.63051.08763.66551.76892.15612.78451.7621

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 118.817 N1 C3 H5 107.670
N1 C3 H7 111.095 N1 C3 H8 111.095
N2 N1 C3 118.817 N2 C4 H6 107.670
N2 C4 H9 111.095 N2 C4 H10 111.095
H5 C3 H7 109.375 H5 C3 H8 109.375
H6 C4 H9 109.375 H6 C4 H10 109.375
H7 C3 H8 108.209 H9 C4 H10 108.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability