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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-187.365865
Energy at 298.15K-187.373264
HF Energy-186.975823
Nuclear repulsion energy120.118095
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 CISD/3-21G
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 3234 3044 2.44      
2 A1 3113 2931 7.99      
3 A1 1596 1502 0.12      
4 A1 1545 1455 0.05      
5 A1 1476 1390 26.48      
6 A1 1127 1061 9.05      
7 A1 813 765 0.06      
8 A1 368 346 0.54      
9 A2 3173 2987 0.00      
10 A2 1600 1506 0.00      
11 A2 1140 1073 0.00      
12 A2 463 436 0.00      
13 A2 86 81 0.00      
14 B1 3175 2988 33.60      
15 B1 1621 1526 26.88      
16 B1 1005 946 1.57      
17 B1 199 187 0.21      
18 B2 3232 3042 26.90      
19 B2 3107 2924 0.96      
20 B2 1578 1485 14.65      
21 B2 1473 1386 2.48      
22 B2 1212 1141 14.83      
23 B2 875 823 12.87      
24 B2 614 578 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 18912.0 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 17801.9 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 CISD/3-21G
ABC
0.51911 0.21763 0.16281

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.630 0.803
N2 0.000 -0.630 0.803
C3 0.000 1.383 -0.522
C4 0.000 -1.383 -0.522
H5 0.000 2.440 -0.273
H6 0.000 -2.440 -0.273
H7 0.891 1.140 -1.107
H8 -0.891 1.140 -1.107
H9 -0.891 -1.140 -1.107
H10 0.891 -1.140 -1.107

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.26081.52412.41042.10523.25342.16822.16822.75222.7522
N21.26082.41041.52413.25342.10522.75222.75222.16822.1682
C31.52412.41042.76591.08613.83111.09281.09282.73822.7382
C42.41041.52412.76593.83111.08612.73822.73821.09281.0928
H52.10523.25341.08613.83114.88001.78341.78343.78183.7818
H63.25342.10523.83111.08614.88003.78183.78181.78341.7834
H72.16822.75221.09282.73821.78343.78181.78102.89242.2790
H82.16822.75221.09282.73821.78343.78181.78102.27902.8924
H92.75222.16822.73821.09283.78181.78342.89242.27901.7810
H102.75222.16822.73821.09283.78181.78342.27902.89241.7810

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 119.588 N1 C3 H5 106.303
N1 C3 H7 110.818 N1 C3 H8 110.818
N2 N1 C3 119.588 N2 C4 H6 106.303
N2 C4 H9 110.818 N2 C4 H10 110.818
H5 C3 H7 109.862 H5 C3 H8 109.862
H6 C4 H9 109.862 H6 C4 H10 109.862
H7 C3 H8 109.145 H9 C4 H10 109.145
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability