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	hartrees
Energy at 0K	-339.557730
Energy at 298.15K	-339.566789
Nuclear repulsion energy	259.733061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3108	0.00
2	A_g	3073	2964	0.00
3	A_g	1593	1537	0.00
4	A_g	1455	1403	0.00
5	A_g	1433	1382	0.00
6	A_g	1389	1340	0.00
7	A_g	1099	1060	0.00
8	A_g	805	777	0.00
9	A_g	630	608	0.00
10	A_g	405	391	0.00
11	A_u	3155	3044	6.70
12	A_u	1439	1388	27.26
13	A_u	1117	1077	0.04
14	A_u	337	325	5.86
15	A_u	188	181	12.72
16	A_u	118	114	4.11
17	B_g	3155	3043	0.00
18	B_g	1436	1385	0.00
19	B_g	1094	1055	0.00
20	B_g	516	498	0.00
21	B_g	152	147	0.00
22	B_u	3222	3108	0.59
23	B_u	3073	2964	10.22
24	B_u	1459	1407	16.86
25	B_u	1410	1360	85.51
26	B_u	1360	1312	348.28
27	B_u	1159	1118	34.05
28	B_u	964	930	42.15
29	B_u	549	530	37.54
30	B_u	294	283	23.79

Atom	x (Å)	y (Å)	z (Å)
N1	-0.060	0.648	0.000
N2	0.060	-0.648	0.000
O3	-1.191	1.208	0.000
O4	1.191	-1.208	0.000
C5	1.191	1.407	0.000
C6	-1.191	-1.407	0.000
H7	0.897	2.457	0.000
H8	1.777	1.140	0.888
H9	1.777	1.140	-0.888
H10	-0.897	-2.457	0.000
H11	-1.777	-1.140	0.888
H12	-1.777	-1.140	-0.888

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.3015	1.2624	2.2387	1.4636	2.3456	2.0469	2.0989	2.0989	3.2160	2.6333	2.6333
N2	1.3015		2.2387	1.2624	2.3456	1.4636	3.2160	2.6333	2.6333	2.0469	2.0989	2.0989
O3	1.2624	2.2387		3.3937	2.3910	2.6151	2.4336	3.0989	3.0989	3.6772	2.5784	2.5784
O4	2.2387	1.2624	3.3937		2.6151	2.3910	3.6772	2.5784	2.5784	2.4336	3.0989	3.0989
C5	1.4636	2.3456	2.3910	2.6151		3.6870	1.0907	1.0966	1.0966	4.3924	4.0109	4.0109
C6	2.3456	1.4636	2.6151	2.3910	3.6870		4.3924	4.0109	4.0109	1.0907	1.0966	1.0966
H7	2.0469	3.2160	2.4336	3.6772	1.0907	4.3924		1.8155	1.8155	5.2318	4.5698	4.5698
H8	2.0989	2.6333	3.0989	2.5784	1.0966	4.0109	1.8155		1.7766	4.5698	4.2225	4.5810
H9	2.0989	2.6333	3.0989	2.5784	1.0966	4.0109	1.8155	1.7766		4.5698	4.5810	4.2225
H10	3.2160	2.0469	3.6772	2.4336	4.3924	1.0907	5.2318	4.5698	4.5698		1.8155	1.8155
H11	2.6333	2.0989	2.5784	3.0989	4.0109	1.0966	4.5698	4.2225	4.5810	1.8155		1.7766
H12	2.6333	2.0989	2.5784	3.0989	4.0109	1.0966	4.5698	4.5810	4.2225	1.8155	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.648	N1	N2	C6	115.933
N1	C5	H7	105.596	N1	C5	H8	109.298
N1	C5	H9	109.298	N2	N1	O3	121.648
N2	N1	C5	115.933	N2	C6	H10	105.596
N2	C6	H11	109.298	N2	C6	H12	109.298
O3	N1	C5	122.419	O4	N2	C6	122.419
H7	C5	H8	112.194	H7	C5	H9	112.194
H8	C5	H9	108.193	H10	C6	H11	112.194
H10	C6	H12	112.194	H11	C6	H12	108.193

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

using model chemistry: B3PW91/aug-cc-pVDZ

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	0.283
2	N	0.283
3	O	-0.834
4	O	-0.834
5	C	0.944
6	C	0.944
7	H	-0.247
8	H	-0.073
9	H	-0.073
10	H	-0.247
11	H	-0.073
12	H	-0.073

	x	y	z
x	9.205	-0.623	0.000
y	-0.623	10.658	0.000
z	0.000	0.000	5.900

<r²>	149.941
(<r²>)^1/2	12.245

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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