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Release 18October 2016
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for C2H6N2O2 ((E)-Azodioxymethane)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-337.785087
Energy at 298.15K-337.777539
Nuclear repulsion energy263.898525
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Ag 3350 3049 0.00
2 Ag 3219 2930 0.00
3 Ag 1836 1671 0.00
4 Ag 1628 1482 0.00
5 Ag 1578 1436 0.00
6 Ag 1546 1407 0.00
7 Ag 1214 1105 0.00
8 Ag 870 792 0.00
9 Ag 681 619 0.00
10 Ag 450 410 0.00
11 Au 3295 2999 9.03
12 Au 1593 1450 23.84
13 Au 1247 1135 0.04
14 Au 409 372 12.63
15 Au 210 191 17.72
16 Au 130 118 3.80
17 Bg 3294 2998 0.00
18 Bg 1591 1448 0.00
19 Bg 1235 1124 0.00
20 Bg 653 594 0.00
21 Bg 165 150 0.00
22 Bu 3351 3049 1.78
23 Bu 3219 2929 15.65
24 Bu 1594 1451 2.37
25 Bu 1557 1417 3.13
26 Bu 1368 1245 304.40
27 Bu 1177 1071 447.98
28 Bu 1026 934 189.22
29 Bu 587 534 71.69
30 Bu 334 304 26.55

Unscaled Zero Point Vibrational Energy (zpe) 22202.2 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 20206.2 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 HF/cc-pVTZ
ABC
0.18223 0.13538 0.07996

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.617 0.000
N2 0.000 -0.617 0.000
O3 -1.060 1.281 0.000
O4 1.060 -1.281 0.000
C5 1.297 1.295 0.000
C6 -1.297 -1.295 0.000
H7 1.070 2.344 0.000
H8 1.849 0.995 0.877
H9 1.849 0.995 -0.877
H10 -1.070 -2.344 0.000
H11 -1.849 -0.995 0.877
H12 -1.849 -0.995 -0.877

Atom - Atom Distances (Å)

  N1 N2 O3 O4 C5 C6 H7 H8 H9 H10 H11 H12
N11.23381.25102.17391.46302.30982.03182.08062.08063.14842.60472.6047
N21.23382.17391.25102.30981.46303.14842.60472.60472.03182.08062.0806
O31.25102.17393.32562.35692.58632.38103.05163.05163.62492.56322.5632
O42.17391.25103.32562.58632.35693.62492.56322.56322.38103.05163.0516
C51.46302.30982.35692.58633.66461.07361.07851.07854.34073.98793.9879
C62.30981.46302.58632.35693.66464.34073.98793.98791.07361.07851.0785
H72.03183.14842.38103.62491.07364.34071.78731.78735.15354.52074.5207
H82.08062.60473.05162.56321.07853.98791.78731.75344.52074.19894.5502
H92.08062.60473.05162.56321.07853.98791.78731.75344.52074.55024.1989
H103.14842.03183.62492.38104.34071.07365.15354.52074.52071.78731.7873
H112.60472.08062.56323.05163.98791.07854.52074.19894.55021.78731.7534
H122.60472.08062.56323.05163.98791.07854.52074.55024.19891.78731.7534

picture of (E)-Azodioxymethane
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O4 122.052 N1 N2 C6 117.598
N1 C5 H7 105.417 N1 C5 H8 108.963
N1 C5 H9 108.963 N2 N1 O3 122.052
N2 N1 C5 117.598 N2 C6 H10 105.417
N2 C6 H11 108.963 N2 C6 H12 108.963
O3 N1 C5 120.350 O4 N2 C6 120.350
H7 C5 H8 112.306 H7 C5 H9 112.306
H8 C5 H9 108.757 H10 C6 H11 112.306
H10 C6 H12 112.306 H11 C6 H12 108.757
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.275 -0.643 -0.045 0.434
2 N 0.275 0.542 -0.045 0.453
3 O -0.515 -0.646 -0.634 -0.589
4 O -0.515 0.545 -0.634 -0.594
5 C -0.150 0.082 0.522 -0.335
6 C -0.150 0.130 0.522 -0.324
7 H 0.133 0.119 0.052 0.169
8 H 0.129 -0.231 0.049 0.158
9 H 0.129 0.082 0.049 0.158
10 H 0.133 0.130 0.052 0.165
11 H 0.129 0.119 0.049 0.153
12 H 0.129 -0.229 0.049 0.153

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 0.000 0.000
CHELPG        
AIM 0.000 0.000 0.000 0.000

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -35.842 11.753 0.000
y 11.753 -37.574 0.000
z 0.000 0.000 -34.154
Traceless
 xyz
x 0.021 11.753 0.000
y 11.753 -2.576 0.000
z 0.000 0.000 2.554
Polar
3z2-r25.109
x2-y21.731
xy11.753
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 7.277 -0.449 0.000
y -0.449 9.494 0.000
z 0.000 0.000 4.719

<r2> (averge value of r2) Å2

<r2> 146.232
(<r2>)1/2 12.093