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

using model chemistry: B3LYP/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/CEP-31G
 hartrees
Energy at 0K-34.582010
Energy at 298.15K-34.589225
HF Energy-34.582010
Nuclear repulsion energy67.453078
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 B3LYP/CEP-31G
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 3177 3077 6.52      
2 A1 3017 2922 39.77      
3 A1 1551 1502 8.33      
4 A1 1469 1423 2.09      
5 A1 1413 1368 29.08      
6 A1 1084 1050 11.00      
7 A1 819 793 1.39      
8 A1 339 328 0.54      
9 A2 3100 3002 0.00      
10 A2 1489 1442 0.00      
11 A2 1079 1045 0.00      
12 A2 451 437 0.00      
13 A2 75 73 0.00      
14 B1 3098 3000 98.85      
15 B1 1510 1462 32.73      
16 B1 943 913 0.90      
17 B1 166 161 0.10      
18 B2 3173 3073 49.46      
19 B2 3017 2921 4.25      
20 B2 1462 1416 14.44      
21 B2 1398 1354 2.74      
22 B2 1146 1110 9.31      
23 B2 872 845 19.00      
24 B2 598 579 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 18222.3 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 17646.5 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 B3LYP/CEP-31G
ABC
0.51815 0.21058 0.15890

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.644 -0.803
N2 0.000 -0.644 -0.803
C3 0.000 1.405 0.518
C4 0.000 -1.405 0.518
H5 0.000 2.473 0.269
H6 0.000 -2.473 0.269
H7 -0.898 1.168 1.121
H8 0.898 1.168 1.121
H9 0.898 -1.168 1.121
H10 -0.898 -1.168 1.121

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.28811.52462.43792.11933.29562.18702.18702.79162.7916
N21.28812.43791.52463.29562.11932.79162.79162.18702.1870
C31.52462.43792.80961.09653.88541.10691.10692.79122.7912
C42.43791.52462.80963.88541.09652.79122.79121.10691.1069
H52.11933.29561.09653.88544.94511.79821.79823.84573.8457
H63.29562.11933.88541.09654.94513.84573.84571.79821.7982
H72.18702.79161.10692.79121.79823.84571.79542.94692.3368
H82.18702.79161.10692.79121.79823.84571.79542.33682.9469
H92.79162.18702.79121.10693.84571.79822.94692.33681.7954
H102.79162.18702.79121.10693.84571.79822.33682.94691.7954

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 119.935 N1 C3 H5 106.774
N1 C3 H7 111.435 N1 C3 H8 111.435
N2 N1 C3 119.935 N2 C4 H6 106.774
N2 C4 H9 111.435 N2 C4 H10 111.435
H5 C3 H7 109.390 H5 C3 H8 109.390
H6 C4 H9 109.390 H6 C4 H10 109.390
H7 C3 H8 108.384 H9 C4 H10 108.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.046      
2 N -0.046      
3 C -0.510      
4 C -0.510      
5 H 0.236      
6 H 0.236      
7 H 0.160      
8 H 0.160      
9 H 0.160      
10 H 0.160      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 4.109 4.109
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.356 0.000 0.000
y 0.000 -23.283 0.000
z 0.000 0.000 -29.873
Traceless
 xyz
x 2.222 0.000 0.000
y 0.000 3.831 0.000
z 0.000 0.000 -6.053
Polar
3z2-r2-12.107
x2-y2-1.073
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.787 0.000 0.000
y 0.000 7.161 0.000
z 0.000 0.000 4.828


<r2> (average value of r2) Å2
<r2> 70.752
(<r2>)1/2 8.411