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

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-189.209573
Energy at 298.15K-189.217228
HF Energy-189.209573
Nuclear repulsion energy123.024305
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 B1B95/6-311G**
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 3179 3052 1.16      
2 A1 3036 2915 14.66      
3 A1 1708 1640 15.56      
4 A1 1487 1427 1.03      
5 A1 1405 1349 22.56      
6 A1 1110 1066 5.62      
7 A1 896 861 0.16      
8 A1 412 396 0.81      
9 A2 3108 2984 0.00      
10 A2 1490 1431 0.00      
11 A2 1088 1045 0.00      
12 A2 488 468 0.00      
13 A2 119 114 0.00      
14 B1 3104 2980 35.84      
15 B1 1522 1462 27.03      
16 B1 949 911 1.80      
17 B1 273 263 0.21      
18 B2 3178 3051 29.89      
19 B2 3035 2914 1.84      
20 B2 1467 1408 15.28      
21 B2 1384 1329 2.78      
22 B2 1184 1137 16.05      
23 B2 973 934 16.74      
24 B2 638 613 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 18617.0 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 17874.1 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 B1B95/6-311G**
ABC
0.55111 0.22872 0.17204

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.616 -0.778
N2 0.000 -0.616 -0.778
C3 0.000 1.344 0.497
C4 0.000 -1.344 0.497
H5 0.000 2.406 0.271
H6 0.000 -2.406 0.271
H7 -0.884 1.103 1.094
H8 0.884 1.103 1.094
H9 0.884 -1.103 1.094
H10 -0.884 -1.103 1.094

Atom - Atom Distances (Å)
  N1 N2 C3 C4 H5 H6 H7 H8 H9 H10
N11.23121.46862.33822.07493.19832.12632.12632.69022.6902
N21.23122.33821.46863.19832.07492.69022.69022.12632.1263
C31.46862.33822.68851.08533.75681.09351.09352.66942.6694
C42.33821.46862.68853.75681.08532.66942.66941.09351.0935
H52.07493.19831.08533.75684.81151.77651.77653.71063.7106
H63.19832.07493.75681.08534.81153.71063.71061.77651.7765
H72.12632.69021.09352.66941.77653.71061.76882.82742.2057
H82.12632.69021.09352.66941.77653.71061.76882.20572.8274
H92.69022.12632.66941.09353.71061.77652.82742.20571.7688
H102.69022.12632.66941.09353.71061.77652.20572.82741.7688

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 119.744 N1 C3 H5 107.721
N1 C3 H7 111.335 N1 C3 H8 111.335
N2 N1 C3 119.744 N2 C4 H6 107.721
N2 C4 H9 111.335 N2 C4 H10 111.335
H5 C3 H7 109.235 H5 C3 H8 109.235
H6 C4 H9 109.235 H6 C4 H10 109.235
H7 C3 H8 107.949 H9 C4 H10 107.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.140      
2 N -0.140      
3 C -0.288      
4 C -0.288      
5 H 0.150      
6 H 0.150      
7 H 0.139      
8 H 0.139      
9 H 0.139      
10 H 0.139      


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 3.236 3.236
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.425 0.000 0.000
y 0.000 -23.482 0.000
z 0.000 0.000 -28.909
Traceless
 xyz
x 1.771 0.000 0.000
y 0.000 3.185 0.000
z 0.000 0.000 -4.956
Polar
3z2-r2-9.912
x2-y2-0.943
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.237 0.000 0.000
y 0.000 7.328 0.000
z 0.000 0.000 5.068


<r2> (average value of r2) Å2
<r2> 78.919
(<r2>)1/2 8.884