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	hartrees
Energy at 0K	-339.629543
Energy at 298.15K	-339.638576
Nuclear repulsion energy	260.552016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3082	0.00
2	A_g	3067	2949	0.00
3	A_g	1585	1524	0.00
4	A_g	1454	1399	0.00
5	A_g	1438	1383	0.00
6	A_g	1395	1342	0.00
7	A_g	1103	1061	0.00
8	A_g	800	769	0.00
9	A_g	631	607	0.00
10	A_g	407	392	0.00
11	A_u	3139	3018	6.68
12	A_u	1456	1400	25.87
13	A_u	1124	1081	0.09
14	A_u	341	328	6.40
15	A_u	188	181	12.08
16	A_u	105	101	3.43
17	B_g	3139	3018	0.00
18	B_g	1453	1398	0.00
19	B_g	1100	1058	0.00
20	B_g	517	497	0.00
21	B_g	144	138	0.00
22	B_u	3205	3082	0.47
23	B_u	3067	2949	9.45
24	B_u	1475	1418	1.99
25	B_u	1422	1367	58.49
26	B_u	1359	1307	340.40
27	B_u	1156	1112	44.53
28	B_u	961	924	39.34
29	B_u	552	531	38.43
30	B_u	295	284	23.43

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.649	0.000
N2	0.000	-0.649	0.000
O3	-1.067	1.314	0.000
O4	1.067	-1.314	0.000
C5	1.316	1.283	0.000
C6	-1.316	-1.283	0.000
H7	1.127	2.350	0.000
H8	1.872	0.967	0.882
H9	1.872	0.967	-0.882
H10	-1.127	-2.350	0.000
H11	-1.872	-0.967	0.882
H12	-1.872	-0.967	-0.882

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2976	1.2570	2.2338	1.4614	2.3380	2.0408	2.0940	2.0940	3.2038	2.6258	2.6258
N2	1.2976		2.2338	1.2570	2.3380	1.4614	3.2038	2.6258	2.6258	2.0408	2.0940	2.0940
O3	1.2570	2.2338		3.3847	2.3833	2.6092	2.4258	3.0880	3.0880	3.6648	2.5749	2.5749
O4	2.2338	1.2570	3.3847		2.6092	2.3833	3.6648	2.5749	2.5749	2.4258	3.0880	3.0880
C5	1.4614	2.3380	2.3833	2.6092		3.6770	1.0838	1.0895	1.0895	4.3787	4.0014	4.0014
C6	2.3380	1.4614	2.6092	2.3833	3.6770		4.3787	4.0014	4.0014	1.0838	1.0895	1.0895
H7	2.0408	3.2038	2.4258	3.6648	1.0838	4.3787		1.8021	1.8021	5.2129	4.5582	4.5582
H8	2.0940	2.6258	3.0880	2.5749	1.0895	4.0014	1.8021		1.7640	4.5582	4.2147	4.5690
H9	2.0940	2.6258	3.0880	2.5749	1.0895	4.0014	1.8021	1.7640		4.5582	4.5690	4.2147
H10	3.2038	2.0408	3.6648	2.4258	4.3787	1.0838	5.2129	4.5582	4.5582		1.8021	1.8021
H11	2.6258	2.0940	2.5749	3.0880	4.0014	1.0895	4.5582	4.2147	4.5690	1.8021		1.7640
H12	2.6258	2.0940	2.5749	3.0880	4.0014	1.0895	4.5582	4.5690	4.2147	1.8021	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.945	N1	N2	C6	115.736
N1	C5	H7	105.646	N1	C5	H8	109.487
N1	C5	H9	109.487	N2	N1	O3	121.945
N2	N1	C5	115.736	N2	C6	H10	105.646
N2	C6	H11	109.487	N2	C6	H12	109.487
O3	N1	C5	122.319	O4	N2	C6	122.319
H7	C5	H8	112.036	H7	C5	H9	112.036
H8	C5	H9	108.104	H10	C6	H11	112.036
H10	C6	H12	112.036	H11	C6	H12	108.104

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

using model chemistry: B3PW91/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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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	0.204
2	N	0.204
3	O	-0.407
4	O	-0.407
5	C	-0.135
6	C	-0.135
7	H	0.110
8	H	0.114
9	H	0.114
10	H	0.110
11	H	0.114
12	H	0.114

<r²>	148.939
(<r²>)^1/2	12.204

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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