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	hartrees
Energy at 0K	-339.768026
Energy at 298.15K	-339.777064
HF Energy	-339.768026
Nuclear repulsion energy	259.390729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3089	0.00
2	A_g	3062	2963	0.00
3	A_g	1548	1498	0.00
4	A_g	1458	1411	0.00
5	A_g	1427	1380	0.00
6	A_g	1391	1346	0.00
7	A_g	1106	1070	0.00
8	A_g	784	759	0.00
9	A_g	619	599	0.00
10	A_g	407	394	0.00
11	A_u	3128	3026	7.02
12	A_u	1467	1420	25.48
13	A_u	1131	1094	0.00
14	A_u	335	324	6.61
15	A_u	184	178	12.03
16	A_u	117	113	4.83
17	B_g	3127	3026	0.00
18	B_g	1465	1417	0.00
19	B_g	1108	1072	0.00
20	B_g	514	497	0.00
21	B_g	152	147	0.00
22	B_u	3193	3089	0.61
23	B_u	3062	2963	9.27
24	B_u	1479	1431	0.64
25	B_u	1430	1384	15.54
26	B_u	1319	1276	383.71
27	B_u	1144	1107	96.63
28	B_u	949	918	39.86
29	B_u	547	529	39.00
30	B_u	297	288	23.19

Atom	x (Å)	y (Å)	z (Å)
N1	-0.059	0.638	0.000
N2	0.059	-0.638	0.000
O3	-1.188	1.216	0.000
O4	1.188	-1.216	0.000
C5	1.188	1.422	0.000
C6	-1.188	-1.422	0.000
H7	0.877	2.459	0.000
H8	1.773	1.171	0.882
H9	1.773	1.171	-0.882
H10	-0.877	-2.459	0.000
H11	-1.773	-1.171	0.882
H12	-1.773	-1.171	-0.882

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2815	1.2688	2.2346	1.4733	2.3495	2.0472	2.1018	2.1018	3.2030	2.6435	2.6435
N2	1.2815		2.2346	1.2688	2.3495	1.4733	3.2030	2.6435	2.6435	2.0472	2.1018	2.1018
O3	1.2688	2.2346		3.4006	2.3858	2.6381	2.4107	3.0904	3.0904	3.6877	2.6107	2.6107
O4	2.2346	1.2688	3.4006		2.6381	2.3858	3.6877	2.6107	2.6107	2.4107	3.0904	3.0904
C5	1.4733	2.3495	2.3858	2.6381		3.7066	1.0822	1.0876	1.0876	4.3962	4.0337	4.0337
C6	2.3495	1.4733	2.6381	2.3858	3.7066		4.3962	4.0337	4.0337	1.0822	1.0876	1.0876
H7	2.0472	3.2030	2.4107	3.6877	1.0822	4.3962		1.7997	1.7997	5.2209	4.5798	4.5798
H8	2.1018	2.6435	3.0904	2.6107	1.0876	4.0337	1.7997		1.7638	4.5798	4.2494	4.6009
H9	2.1018	2.6435	3.0904	2.6107	1.0876	4.0337	1.7997	1.7638		4.5798	4.6009	4.2494
H10	3.2030	2.0472	3.6877	2.4107	4.3962	1.0822	5.2209	4.5798	4.5798		1.7997	1.7997
H11	2.6435	2.1018	2.6107	3.0904	4.0337	1.0876	4.5798	4.2494	4.6009	1.7997		1.7638
H12	2.6435	2.1018	2.6107	3.0904	4.0337	1.0876	4.5798	4.6009	4.2494	1.7997	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	122.368	N1	N2	C6	116.881
N1	C5	H7	105.444	N1	C5	H8	109.399
N1	C5	H9	109.399	N2	N1	O3	122.368
N2	N1	C5	116.881	N2	C6	H10	105.444
N2	C6	H11	109.399	N2	C6	H12	109.399
O3	N1	C5	120.751	O4	N2	C6	120.751
H7	C5	H8	112.083	H7	C5	H9	112.083
H8	C5	H9	108.367	H10	C6	H11	112.083
H10	C6	H12	112.083	H11	C6	H12	108.367

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

using model chemistry: B3LYPultrafine/aug-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	0.597
2	N	0.597
3	O	-0.834
4	O	-0.834
5	C	-0.611
6	C	-0.611
7	H	0.299
8	H	0.274
9	H	0.274
10	H	0.299
11	H	0.274
12	H	0.274

	x	y	z
x	9.292	-0.653	0.000
y	-0.653	10.804	0.000
z	0.000	0.000	5.985

<r²>	150.679
(<r²>)^1/2	12.275

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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