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	hartrees
Energy at 0K	-339.621892
Energy at 298.15K	-339.630991
Nuclear repulsion energy	260.927956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3092	0.00
2	A_g	3095	2954	0.00
3	A_g	1624	1550	0.00
4	A_g	1480	1413	0.00
5	A_g	1465	1398	0.00
6	A_g	1423	1358	0.00
7	A_g	1122	1071	0.00
8	A_g	817	779	0.00
9	A_g	642	612	0.00
10	A_g	415	396	0.00
11	A_u	3171	3027	11.88
12	A_u	1484	1416	27.29
13	A_u	1144	1092	0.21
14	A_u	341	326	6.12
15	A_u	193	184	12.62
16	A_u	113	107	3.49
17	B_g	3171	3026	0.00
18	B_g	1480	1412	0.00
19	B_g	1116	1065	0.00
20	B_g	523	499	0.00
21	B_g	152	145	0.00
22	B_u	3240	3092	0.55
23	B_u	3095	2954	12.06
24	B_u	1503	1435	1.86
25	B_u	1447	1381	67.08
26	B_u	1388	1324	336.35
27	B_u	1175	1121	45.09
28	B_u	979	934	42.46
29	B_u	562	536	38.51
30	B_u	301	288	24.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.648	0.000
N2	0.000	-0.648	0.000
O3	-1.064	1.312	0.000
O4	1.064	-1.312	0.000
C5	1.318	1.278	0.000
C6	-1.318	-1.278	0.000
H7	1.130	2.345	0.000
H8	1.872	0.961	0.883
H9	1.872	0.961	-0.883
H10	-1.130	-2.345	0.000
H11	-1.872	-0.961	0.883
H12	-1.872	-0.961	-0.883

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2967	1.2540	2.2304	1.4602	2.3336	2.0387	2.0932	2.0932	3.1997	2.6218	2.6218
N2	1.2967		2.2304	1.2540	2.3336	1.4602	3.1997	2.6218	2.6218	2.0387	2.0932	2.0932
O3	1.2540	2.2304		3.3783	2.3819	2.6019	2.4255	3.0859	3.0859	3.6575	2.5688	2.5688
O4	2.2304	1.2540	3.3783		2.6019	2.3819	3.6575	2.5688	2.5688	2.4255	3.0859	3.0859
C5	1.4602	2.3336	2.3819	2.6019		3.6707	1.0837	1.0894	1.0894	4.3722	3.9956	3.9956
C6	2.3336	1.4602	2.6019	2.3819	3.6707		4.3722	3.9956	3.9956	1.0837	1.0894	1.0894
H7	2.0387	3.1997	2.4255	3.6575	1.0837	4.3722		1.8012	1.8012	5.2065	4.5524	4.5524
H8	2.0932	2.6218	3.0859	2.5688	1.0894	3.9956	1.8012		1.7656	4.5524	4.2086	4.5639
H9	2.0932	2.6218	3.0859	2.5688	1.0894	3.9956	1.8012	1.7656		4.5524	4.5639	4.2086
H10	3.1997	2.0387	3.6575	2.4255	4.3722	1.0837	5.2065	4.5524	4.5524		1.8012	1.8012
H11	2.6218	2.0932	2.5688	3.0859	3.9956	1.0894	4.5524	4.2086	4.5639	1.8012		1.7656
H12	2.6218	2.0932	2.5688	3.0859	3.9956	1.0894	4.5524	4.5639	4.2086	1.8012	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.948	N1	N2	C6	115.528
N1	C5	H7	105.579	N1	C5	H8	109.510
N1	C5	H9	109.510	N2	N1	O3	121.948
N2	N1	C5	115.528	N2	C6	H10	105.579
N2	C6	H11	109.510	N2	C6	H12	109.510
O3	N1	C5	122.525	O4	N2	C6	122.525
H7	C5	H8	111.968	H7	C5	H9	111.968
H8	C5	H9	108.257	H10	C6	H11	111.968
H10	C6	H12	111.968	H11	C6	H12	108.257

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

using model chemistry: mPW1PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	0.125
2	N	0.125
3	O	-0.413
4	O	-0.413
5	C	-0.500
6	C	-0.500
7	H	0.256
8	H	0.266
9	H	0.266
10	H	0.256
11	H	0.266
12	H	0.266

<r²>	148.570
(<r²>)^1/2	12.189

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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