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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-188.381055
Energy at 298.15K 
HF Energy-187.967126
Nuclear repulsion energy117.854649
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/SDD
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 3182 3071 2.24      
2 A1 3010 2906 25.50      
3 A1 1516 1464 0.01      
4 A1 1455 1405 10.84      
5 A1 1350 1304 19.24      
6 A1 1090 1052 11.65      
7 A1 791 764 0.77      
8 A1 338 326 0.75      
9 A2 3112 3004 0.00      
10 A2 1516 1464 0.00      
11 A2 1083 1045 0.00      
12 A2 445 430 0.00      
13 A2 116i 112i 0.00      
14 B1 3110 3002 60.78      
15 B1 1541 1488 33.00      
16 B1 958 925 4.79      
17 B1 177 171 0.33      
18 B2 3180 3070 36.89      
19 B2 3010 2906 2.54      
20 B2 1499 1447 18.87      
21 B2 1424 1375 0.06      
22 B2 1173 1132 2.90      
23 B2 866 836 10.01      
24 B2 586 566 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 18149.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 17519.3 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 MP2/SDD
ABC
0.50961 0.20716 0.15620

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.655 -0.810
N2 0.000 -0.655 -0.810
C3 0.000 1.416 0.527
C4 0.000 -1.416 0.527
H5 0.000 2.482 0.265
H6 0.000 -2.482 0.265
H7 -0.900 1.174 1.122
H8 0.900 1.174 1.122
H9 0.900 -1.174 1.122
H10 -0.900 -1.174 1.122

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.31071.53762.46492.11903.31602.19382.19382.80902.8090
N21.31072.46491.53763.31602.11902.80902.80902.19382.1938
C31.53762.46492.83171.09773.90641.10621.10622.80592.8059
C42.46491.53762.83173.90641.09772.80592.80591.10621.1062
H52.11903.31601.09773.90644.96361.80451.80453.86163.8616
H63.31602.11903.90641.09774.96363.86163.86161.80451.8045
H72.19382.80901.10622.80591.80453.86161.80012.95882.3482
H82.19382.80901.10622.80591.80453.86161.80012.34822.9588
H92.80902.19382.80591.10623.86161.80452.95882.34821.8001
H102.80902.19382.80591.10623.86161.80452.34822.95881.8001

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 119.643 N1 C3 H5 105.830
N1 C3 H7 111.104 N1 C3 H8 111.104
N2 N1 C3 119.643 N2 C4 H6 105.830
N2 C4 H9 111.104 N2 C4 H10 111.104
H5 C3 H7 109.928 H5 C3 H8 109.928
H6 C4 H9 109.928 H6 C4 H10 109.928
H7 C3 H8 108.914 H9 C4 H10 108.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability