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	hartrees
Energy at 0K	-339.568227
Energy at 298.15K	-339.577306
Nuclear repulsion energy	261.069934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3090	0.00
2	A_g	3091	2951	0.00
3	A_g	1633	1559	0.00
4	A_g	1470	1403	0.00
5	A_g	1460	1394	0.00
6	A_g	1408	1344	0.00
7	A_g	1110	1060	0.00
8	A_g	816	779	0.00
9	A_g	642	613	0.00
10	A_g	409	390	0.00
11	A_u	3173	3029	3.56
12	A_u	1463	1397	23.18
13	A_u	1135	1084	0.13
14	A_u	348	332	5.22
15	A_u	196	188	12.27
16	A_u	108	103	2.57
17	B_g	3173	3029	0.00
18	B_g	1460	1393	0.00
19	B_g	1110	1060	0.00
20	B_g	526	502	0.00
21	B_g	147	140	0.00
22	B_u	3238	3091	0.61
23	B_u	3091	2951	9.84
24	B_u	1490	1422	23.54
25	B_u	1433	1368	134.30
26	B_u	1390	1327	228.50
27	B_u	1172	1119	27.44
28	B_u	973	929	39.12
29	B_u	554	528	38.56
30	B_u	298	285	23.77

Atom	x (Å)	y (Å)	z (Å)
N1	-0.064	0.645	0.000
N2	0.064	-0.645	0.000
O3	-1.187	1.201	0.000
O4	1.187	-1.201	0.000
C5	1.187	1.396	0.000
C6	-1.187	-1.396	0.000
H7	0.900	2.442	0.000
H8	1.771	1.129	0.883
H9	1.771	1.129	-0.883
H10	-0.900	-2.442	0.000
H11	-1.771	-1.129	0.883
H12	-1.771	-1.129	-0.883

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2961	1.2536	2.2300	1.4593	2.3294	2.0395	2.0925	2.0925	3.1984	2.6150	2.6150
N2	1.2961		2.2300	1.2536	2.3294	1.4593	3.1984	2.6150	2.6150	2.0395	2.0925	2.0925
O3	1.2536	2.2300		3.3777	2.3829	2.5965	2.4286	3.0878	3.0878	3.6545	2.5587	2.5587
O4	2.2300	1.2536	3.3777		2.5965	2.3829	3.6545	2.5587	2.5587	2.4286	3.0878	3.0878
C5	1.4593	2.3294	2.3829	2.5965		3.6648	1.0855	1.0910	1.0910	4.3688	3.9878	3.9878
C6	2.3294	1.4593	2.5965	2.3829	3.6648		4.3688	3.9878	3.9878	1.0855	1.0910	1.0910
H7	2.0395	3.1984	2.4286	3.6545	1.0855	4.3688		1.8062	1.8062	5.2056	4.5458	4.5458
H8	2.0925	2.6150	3.0878	2.5587	1.0910	3.9878	1.8062		1.7653	4.5458	4.1998	4.5557
H9	2.0925	2.6150	3.0878	2.5587	1.0910	3.9878	1.8062	1.7653		4.5458	4.5557	4.1998
H10	3.1984	2.0395	3.6545	2.4286	4.3688	1.0855	5.2056	4.5458	4.5458		1.8062	1.8062
H11	2.6150	2.0925	2.5587	3.0878	3.9878	1.0910	4.5458	4.1998	4.5557	1.8062		1.7653
H12	2.6150	2.0925	2.5587	3.0878	3.9878	1.0910	4.5458	4.5557	4.1998	1.8062	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.988	N1	N2	C6	115.301
N1	C5	H7	105.595	N1	C5	H8	109.428
N1	C5	H9	109.428	N2	N1	O3	121.988
N2	N1	C5	115.301	N2	C6	H10	105.595
N2	C6	H11	109.428	N2	C6	H12	109.428
O3	N1	C5	122.711	O4	N2	C6	122.711
H7	C5	H8	112.166	H7	C5	H9	112.166
H8	C5	H9	108.007	H10	C6	H11	112.166
H10	C6	H12	112.166	H11	C6	H12	108.007

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.316
2	N	0.316
3	O	-0.520
4	O	-0.520
5	C	-0.374
6	C	-0.374
7	H	0.190
8	H	0.194
9	H	0.194
10	H	0.190
11	H	0.194
12	H	0.194

	x	y	z
x	7.693	-0.439	0.000
y	-0.439	9.064	0.000
z	0.000	0.000	4.660

<r²>	147.905
(<r²>)^1/2	12.162

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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