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	hartrees
Energy at 0K	-339.266542
Energy at 298.15K	-339.275339
Nuclear repulsion energy	257.052370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3156	3104	0.00
2	A_g	3015	2965	0.00
3	A_g	1536	1511	0.00
4	A_g	1434	1410	0.00
5	A_g	1389	1366	0.00
6	A_g	1322	1300	0.00
7	A_g	1072	1054	0.00
8	A_g	760	748	0.00
9	A_g	606	596	0.00
10	A_g	394	388	0.00
11	A_u	3089	3038	7.30
12	A_u	1441	1417	22.57
13	A_u	1097	1079	0.30
14	A_u	312	307	3.46
15	A_u	184	181	10.72
16	A_u	109	107	2.82
17	B_g	3089	3038	0.00
18	B_g	1437	1414	0.00
19	B_g	1064	1047	0.00
20	B_g	449	442	0.00
21	B_g	148	145	0.00
22	B_u	3157	3105	0.57
23	B_u	3015	2966	11.70
24	B_u	1462	1438	2.67
25	B_u	1406	1383	117.30
26	B_u	1354	1332	154.87
27	B_u	1128	1109	17.44
28	B_u	930	914	25.54
29	B_u	532	523	30.07
30	B_u	285	281	23.83

Atom	x (Å)	y (Å)	z (Å)
N1	-0.066	0.664	0.000
N2	0.066	-0.664	0.000
O3	-1.206	1.226	0.000
O4	1.206	-1.226	0.000
C5	1.206	1.410	0.000
C6	-1.206	-1.410	0.000
H7	0.924	2.468	0.000
H8	1.793	1.141	0.892
H9	1.793	1.141	-0.892
H10	-0.924	-2.468	0.000
H11	-1.793	-1.141	0.892
H12	-1.793	-1.141	-0.892

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3355	1.2710	2.2789	1.4744	2.3668	2.0580	2.1164	2.1164	3.2484	2.6530	2.6530
N2	1.3355		2.2789	1.2710	2.3668	1.4744	3.2484	2.6530	2.6530	2.0580	2.1164	2.1164
O3	1.2710	2.2789		3.4401	2.4192	2.6360	2.4662	3.1302	3.1302	3.7055	2.5971	2.5971
O4	2.2789	1.2710	3.4401		2.6360	2.4192	3.7055	2.5971	2.5971	2.4662	3.1302	3.1302
C5	1.4744	2.3668	2.4192	2.6360		3.7105	1.0956	1.1013	1.1013	4.4249	4.0369	4.0369
C6	2.3668	1.4744	2.6360	2.4192	3.7105		4.4249	4.0369	4.0369	1.0956	1.1013	1.1013
H7	2.0580	3.2484	2.4662	3.7055	1.0956	4.4249		1.8201	1.8201	5.2718	4.6053	4.6053
H8	2.1164	2.6530	3.1302	2.5971	1.1013	4.0369	1.8201		1.7849	4.6053	4.2504	4.6099
H9	2.1164	2.6530	3.1302	2.5971	1.1013	4.0369	1.8201	1.7849		4.6053	4.6099	4.2504
H10	3.2484	2.0580	3.7055	2.4662	4.4249	1.0956	5.2718	4.6053	4.6053		1.8201	1.8201
H11	2.6530	2.1164	2.5971	3.1302	4.0369	1.1013	4.6053	4.2504	4.6099	1.8201		1.7849
H12	2.6530	2.1164	2.5971	3.1302	4.0369	1.1013	4.6053	4.6099	4.2504	1.8201	1.7849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.908	N1	N2	C6	114.687
N1	C5	H7	105.461	N1	C5	H8	109.658
N1	C5	H9	109.658	N2	N1	O3	121.908
N2	N1	C5	114.687	N2	C6	H10	105.461
N2	C6	H11	109.658	N2	C6	H12	109.658
O3	N1	C5	123.405	O4	N2	C6	123.405
H7	C5	H8	111.886	H7	C5	H9	111.886
H8	C5	H9	108.255	H10	C6	H11	111.886
H10	C6	H12	111.886	H11	C6	H12	108.255

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	0.196
2	N	0.196
3	O	-0.456
4	O	-0.456
5	C	-0.364
6	C	-0.364
7	H	0.205
8	H	0.210
9	H	0.210
10	H	0.205
11	H	0.210
12	H	0.210

	x	y	z
x	7.816	-0.461	0.000
y	-0.461	8.943	0.000
z	0.000	0.000	4.367

<r²>	151.997
(<r²>)^1/2	12.329

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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