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	hartrees
Energy at 0K	-339.616556
Energy at 298.15K	-339.625514
Nuclear repulsion energy	261.738769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3228	3089	0.00
2	A_g	3087	2954	0.00
3	A_g	1614	1545	0.00
4	A_g	1471	1407	0.00
5	A_g	1455	1393	0.00
6	A_g	1404	1343	0.00
7	A_g	1105	1057	0.00
8	A_g	813	778	0.00
9	A_g	638	610	0.00
10	A_g	396	379	0.00
11	A_u	3160	3024	6.26
12	A_u	1457	1394	26.03
13	A_u	1129	1081	0.04
14	A_u	342	327	7.49
15	A_u	194	186	13.23
16	A_u	78	75	2.26
17	B_g	3160	3024	0.00
18	B_g	1454	1392	0.00
19	B_g	1106	1059	0.00
20	B_g	530	508	0.00
21	B_g	122	117	0.00
22	B_u	3228	3090	0.58
23	B_u	3087	2954	8.85
24	B_u	1483	1419	4.08
25	B_u	1423	1362	64.91
26	B_u	1367	1308	353.17
27	B_u	1165	1115	43.65
28	B_u	966	925	46.88
29	B_u	551	528	40.00
30	B_u	283	271	24.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.062	0.641	0.000
N2	0.062	-0.641	0.000
O3	-1.186	1.197	0.000
O4	1.186	-1.197	0.000
C5	1.186	1.393	0.000
C6	-1.186	-1.393	0.000
H7	0.899	2.434	0.000
H8	1.765	1.124	0.879
H9	1.765	1.124	-0.879
H10	-0.899	-2.434	0.000
H11	-1.765	-1.124	0.879
H12	-1.765	-1.124	-0.879

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2879	1.2539	2.2213	1.4561	2.3235	2.0345	2.0841	2.0841	3.1874	2.6060	2.6060
N2	1.2879		2.2213	1.2539	2.3235	1.4561	3.1874	2.6060	2.6060	2.0345	2.0841	2.0841
O3	1.2539	2.2213		3.3696	2.3791	2.5897	2.4241	3.0797	3.0797	3.6428	2.5490	2.5490
O4	2.2213	1.2539	3.3696		2.5897	2.3791	3.6428	2.5490	2.5490	2.4241	3.0797	3.0797
C5	1.4561	2.3235	2.3791	2.5897		3.6577	1.0805	1.0864	1.0864	4.3579	3.9768	3.9768
C6	2.3235	1.4561	2.5897	2.3791	3.6577		4.3579	3.9768	3.9768	1.0805	1.0864	1.0864
H7	2.0345	3.1874	2.4241	3.6428	1.0805	4.3579		1.7997	1.7997	5.1903	4.5317	4.5317
H8	2.0841	2.6060	3.0797	2.5490	1.0864	3.9768	1.7997		1.7575	4.5317	4.1859	4.5399
H9	2.0841	2.6060	3.0797	2.5490	1.0864	3.9768	1.7997	1.7575		4.5317	4.5399	4.1859
H10	3.1874	2.0345	3.6428	2.4241	4.3579	1.0805	5.1903	4.5317	4.5317		1.7997	1.7997
H11	2.6060	2.0841	2.5490	3.0797	3.9768	1.0864	4.5317	4.1859	4.5399	1.7997		1.7575
H12	2.6060	2.0841	2.5490	3.0797	3.9768	1.0864	4.5317	4.5399	4.1859	1.7997	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.821	N1	N2	C6	115.582
N1	C5	H7	105.701	N1	C5	H8	109.246
N1	C5	H9	109.246	N2	N1	O3	121.821
N2	N1	C5	115.582	N2	C6	H10	105.701
N2	C6	H11	109.246	N2	C6	H12	109.246
O3	N1	C5	122.597	O4	N2	C6	122.597
H7	C5	H8	112.306	H7	C5	H9	112.306
H8	C5	H9	107.969	H10	C6	H11	112.306
H10	C6	H12	112.306	H11	C6	H12	107.969

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

using model chemistry: B1B95/cc-pVTZ

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	0.213
2	N	0.213
3	O	-0.403
4	O	-0.403
5	C	-0.218
6	C	-0.218
7	H	0.130
8	H	0.139
9	H	0.139
10	H	0.130
11	H	0.139
12	H	0.139

	x	y	z
x	8.279	-0.471	0.000
y	-0.471	9.633	0.000
z	0.000	0.000	5.016

<r²>	147.637
(<r²>)^1/2	12.151

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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