CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2H	¹A_g
1	2	yes	CI	¹A_G

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-339.641415
Energy at 298.15K	-339.650420
HF Energy	-339.641415
Nuclear repulsion energy	261.032107

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3077	0.00
2	A_g	3081	2945	0.00
3	A_g	1606	1536	0.00
4	A_g	1475	1410	0.00
5	A_g	1459	1395	0.00
6	A_g	1422	1360	0.00
7	A_g	1115	1066	0.00
8	A_g	816	780	0.00
9	A_g	641	613	0.00
10	A_g	417	399	0.00
11	A_u	3158	3019	5.91
12	A_u	1469	1405	27.31
13	A_u	1140	1090	0.15
14	A_u	349	334	6.94
15	A_u	187	178	15.51
16	A_u	72	69	1.44
17	B_g	3157	3018	0.00
18	B_g	1466	1402	0.00
19	B_g	1118	1069	0.00
20	B_g	537	513	0.00
21	B_g	118	113	0.00
22	B_u	3219	3077	0.63
23	B_u	3081	2946	9.60
24	B_u	1481	1415	2.04
25	B_u	1438	1375	33.28
26	B_u	1358	1298	410.33
27	B_u	1169	1118	59.33
28	B_u	976	933	52.09
29	B_u	560	535	42.43
30	B_u	305	291	24.12

Unscaled Zero Point Vibrational Energy (zpe) 20804.0 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19888.6 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 wB97X-D/cc-pVTZ

A	B	C
0.17741	0.13323	0.07830

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.061	0.644	0.000
N2	0.061	-0.644	0.000
O3	-1.184	1.223	0.000
O4	1.184	-1.223	0.000
C5	1.184	1.394	0.000
C6	-1.184	-1.394	0.000
H7	0.891	2.438	0.000
H8	1.764	1.141	0.887
H9	1.764	1.141	-0.887
H10	-0.891	-2.438	0.000
H11	-1.764	-1.141	0.887
H12	-1.764	-1.141	-0.887

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2933	1.2637	2.2437	1.4527	2.3263	2.0310	2.0890	2.0890	3.1917	2.6220	2.6220
N2	1.2933		2.2437	1.2637	2.3263	1.4527	3.1917	2.6220	2.6220	2.0310	2.0890	2.0890
O3	1.2637	2.2437		3.4044	2.3733	2.6168	2.4042	3.0795	3.0795	3.6729	2.5912	2.5912
O4	2.2437	1.2637	3.4044		2.6168	2.3733	3.6729	2.5912	2.5912	2.4042	3.0795	3.0795
C5	1.4527	2.3263	2.3733	2.6168		3.6567	1.0845	1.0896	1.0896	4.3572	3.9876	3.9876
C6	2.3263	1.4527	2.6168	2.3733	3.6567		4.3572	3.9876	3.9876	1.0845	1.0896	1.0896
H7	2.0310	3.1917	2.4042	3.6729	1.0845	4.3572		1.7972	1.7972	5.1914	4.5440	4.5440
H8	2.0890	2.6220	3.0795	2.5912	1.0896	3.9876	1.7972		1.7734	4.5440	4.2024	4.5612
H9	2.0890	2.6220	3.0795	2.5912	1.0896	3.9876	1.7972	1.7734		4.5440	4.5612	4.2024
H10	3.1917	2.0310	3.6729	2.4042	4.3572	1.0845	5.1914	4.5440	4.5440		1.7972	1.7972
H11	2.6220	2.0890	2.5912	3.0795	3.9876	1.0896	4.5440	4.2024	4.5612	1.7972		1.7734
H12	2.6220	2.0890	2.5912	3.0795	3.9876	1.0896	4.5440	4.5612	4.2024	1.7972	1.7734

picture of (E)-Azodioxymethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	122.679	N1	N2	C6	115.688
N1	C5	H7	105.433	N1	C5	H8	109.692
N1	C5	H9	109.692	N2	N1	O3	122.679
N2	N1	C5	115.688	N2	C6	H10	105.433
N2	C6	H11	109.692	N2	C6	H12	109.692
O3	N1	C5	121.633	O4	N2	C6	121.633
H7	C5	H8	111.513	H7	C5	H9	111.513
H8	C5	H9	108.940	H10	C6	H11	111.513
H10	C6	H12	111.513	H11	C6	H12	108.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	0.210
2	N	0.210
3	O	-0.415
4	O	-0.415
5	C	-0.114
6	C	-0.114
7	H	0.105
8	H	0.107
9	H	0.107
10	H	0.105
11	H	0.107
12	H	0.107

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
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.352	10.383	0.000
y	10.383	-35.170	0.000
z	0.000	0.000	-34.110

Traceless
	x	y	z
x	-2.712	10.383	0.000
y	10.383	0.561	0.000
z	0.000	0.000	2.151

Polar
3z²-r²	4.302
x²-y²	-2.182
xy	10.383
xz	0.000
yz	0.000

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

	x	y	z
x	8.248	-0.603	0.000
y	-0.603	9.722	0.000
z	0.000	0.000	5.018

<r²> (average value of r²) Å²

<r²>	148.475
(<r²>)^1/2	12.185

Conformer 2 (CI)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-339.641519
Energy at 298.15K	-339.650951
HF Energy	-339.641519
Nuclear repulsion energy	261.025697

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3081	0.00
2	A_g	3161	3022	0.00
3	A_g	3085	2949	0.00
4	A_g	1608	1537	0.00
5	A_g	1484	1419	0.00
6	A_g	1479	1414	0.00
7	A_g	1469	1404	0.00
8	A_g	1429	1366	0.00
9	A_g	1129	1080	0.00
10	A_g	1122	1073	0.00
11	A_g	816	780	0.00
12	A_g	641	613	0.00
13	A_g	538	514	0.00
14	A_g	420	401	0.00
15	A_g	232	222	0.00
16	A_u	3224	3082	0.60
17	A_u	3161	3022	6.04
18	A_u	3085	2949	9.70
19	A_u	1499	1433	0.06
20	A_u	1482	1417	26.87
21	A_u	1445	1381	35.98
22	A_u	1361	1301	402.94
23	A_u	1172	1121	67.21
24	A_u	1152	1101	0.09
25	A_u	980	937	51.38
26	A_u	560	536	42.53
27	A_u	351	336	6.93
28	A_u	309	295	24.14
29	A_u	232	221	1.98
30	A_u	170	162	14.95

Unscaled Zero Point Vibrational Energy (zpe) 21008.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 20084.0 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 wB97X-D/cc-pVTZ

A	B	C
0.17743	0.13320	0.07830

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_i

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.630	0.360	0.134
N2	0.630	-0.360	-0.134
O3	-0.673	1.614	-0.082
O4	0.673	-1.614	0.082
C5	-1.816	-0.541	-0.007
C6	1.816	0.541	0.007
H7	-2.369	-0.275	-0.913
H8	-1.369	-1.546	-0.057
H9	-2.443	-0.425	0.882
H10	2.443	0.425	-0.882
H11	1.369	1.546	0.057
H12	2.369	0.275	0.913

Atom - Atom Distances (Å)

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.4756	1.2731	2.3662	1.4962	2.4556	2.1273	2.0532	2.1125	3.2366	2.3250	3.0999
N2	1.4756		2.3662	1.2731	2.4556	1.4962	3.0999	2.3250	3.2366	2.1125	2.0532	2.1273
O3	1.2731	2.3662		3.5017	2.4404	2.7121	2.6710	3.2357	2.8669	3.4295	2.0479	3.4703
O4	2.3662	1.2731	3.5017		2.7121	2.4404	3.4703	2.0479	3.4295	2.8669	3.2357	2.6710
C5	1.4962	2.4556	2.4404	2.7121		3.7894	1.0947	1.1010	1.0939	4.4534	3.8079	4.3621
C6	2.4556	1.4962	2.7121	2.4404	3.7894		4.3621	3.8079	4.4534	1.0939	1.1010	1.0947
H7	2.1273	3.0999	2.6710	3.4703	1.0947	4.3621		1.8305	1.8030	4.8626	4.2694	5.1081
H8	2.0532	2.3250	3.2357	2.0479	1.1010	3.8079	1.8305		1.8140	4.3694	4.1309	4.2694
H9	2.1125	3.2366	2.8669	3.4295	1.0939	4.4534	1.8030	1.8140		5.2630	4.3694	4.8626
H10	3.2366	2.1125	3.4295	2.8669	4.4534	1.0939	4.8626	4.3694	5.2630		1.8140	1.8030
H11	2.3250	2.0532	2.0479	3.2357	3.8079	1.1010	4.2694	4.1309	4.3694	1.8140		1.8305
H12	3.0999	2.1273	3.4703	2.6710	4.3621	1.0947	5.1081	4.2694	4.8626	1.8030	1.8305

picture of (E)-Azodioxymethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	118.635	N1	N2	C6	111.436
N1	C5	H7	109.406	N1	C5	H8	103.418
N1	C5	H9	108.293	N2	N1	O3	118.635
N2	N1	C5	111.436	N2	C6	H10	108.293
N2	C6	H11	103.418	N2	C6	H12	109.406
O3	N1	C5	123.375	O4	N2	C6	123.375
H7	C5	H8	112.952	H7	C5	H9	110.935
H8	C5	H9	111.468	H10	C6	H11	111.468
H10	C6	H12	110.935	H11	C6	H12	112.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	0.210
2	N	0.210
3	O	-0.415
4	O	-0.415
5	C	-0.113
6	C	-0.113
7	H	0.104
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.104

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
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.741	5.509	-1.414
y	5.509	-41.831	5.162
z	-1.414	5.162	-37.065

Traceless
	x	y	z
x	11.706	5.509	-1.414
y	5.509	-9.428	5.162
z	-1.414	5.162	-2.279

Polar
3z²-r²	-4.558
x²-y²	14.089
xy	5.509
xz	-1.414
yz	5.162

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

	x	y	z
x	8.821	-0.493	1.092
y	-0.493	8.049	-1.662
z	1.092	-1.662	6.104

<r²> (average value of r²) Å²

<r²>	148.487
(<r²>)^1/2	12.186

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H6N2O2 ((E)-Azodioxymethane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CI)

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