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	hartrees
Energy at 0K	-339.564871
Energy at 298.15K	-339.573930
Nuclear repulsion energy	260.708533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3113	0.00
2	A_g	3092	2963	0.00
3	A_g	1635	1567	0.00
4	A_g	1469	1407	0.00
5	A_g	1439	1379	0.00
6	A_g	1387	1329	0.00
7	A_g	1099	1053	0.00
8	A_g	820	785	0.00
9	A_g	644	618	0.00
10	A_g	412	395	0.00
11	A_u	3182	3049	3.75
12	A_u	1437	1377	25.44
13	A_u	1117	1071	0.53
14	A_u	340	326	6.78
15	A_u	195	186	12.38
16	A_u	105	100	2.34
17	B_g	3182	3049	0.00
18	B_g	1434	1374	0.00
19	B_g	1091	1046	0.00
20	B_g	514	493	0.00
21	B_g	144	138	0.00
22	B_u	3250	3114	0.87
23	B_u	3092	2963	11.42
24	B_u	1472	1410	54.28
25	B_u	1418	1359	181.16
26	B_u	1377	1319	146.98
27	B_u	1166	1117	22.41
28	B_u	968	928	42.84
29	B_u	559	535	39.54
30	B_u	300	287	23.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.649	0.000
N2	0.000	-0.649	0.000
O3	-1.065	1.312	0.000
O4	1.065	-1.312	0.000
C5	1.321	1.273	0.000
C6	-1.321	-1.273	0.000
H7	1.136	2.349	0.000
H8	1.877	0.947	0.888
H9	1.877	0.947	-0.888
H10	-1.136	-2.349	0.000
H11	-1.877	-0.947	0.888
H12	-1.877	-0.947	-0.888

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2989	1.2541	2.2319	1.4605	2.3322	2.0439	2.0979	2.0979	3.2060	2.6196	2.6196
N2	1.2989		2.2319	1.2541	2.3322	1.4605	3.2060	2.6196	2.6196	2.0439	2.0979	2.0979
O3	1.2541	2.2319		3.3795	2.3859	2.5975	2.4326	3.0946	3.0946	3.6613	2.5599	2.5599
O4	2.2319	1.2541	3.3795		2.5975	2.3859	3.6613	2.5599	2.5599	2.4326	3.0946	3.0946
C5	1.4605	2.3322	2.3859	2.5975		3.6685	1.0916	1.0971	1.0971	4.3760	3.9931	3.9931
C6	2.3322	1.4605	2.5975	2.3859	3.6685		4.3760	3.9931	3.9931	1.0916	1.0971	1.0971
H7	2.0439	3.2060	2.4326	3.6613	1.0916	4.3760		1.8168	1.8168	5.2177	4.5531	4.5531
H8	2.0979	2.6196	3.0946	2.5599	1.0971	3.9931	1.8168		1.7754	4.5531	4.2056	4.5650
H9	2.0979	2.6196	3.0946	2.5599	1.0971	3.9931	1.8168	1.7754		4.5531	4.5650	4.2056
H10	3.2060	2.0439	3.6613	2.4326	4.3760	1.0916	5.2177	4.5531	4.5531		1.8168	1.8168
H11	2.6196	2.0979	2.5599	3.0946	3.9931	1.0971	4.5531	4.2056	4.5650	1.8168		1.7754
H12	2.6196	2.0979	2.5599	3.0946	3.9931	1.0971	4.5531	4.5650	4.2056	1.8168	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.895	N1	N2	C6	115.264
N1	C5	H7	105.515	N1	C5	H8	109.401
N1	C5	H9	109.401	N2	N1	O3	121.895
N2	N1	C5	115.264	N2	C6	H10	105.515
N2	C6	H11	109.401	N2	C6	H12	109.401
O3	N1	C5	122.841	O4	N2	C6	122.841
H7	C5	H8	112.222	H7	C5	H9	112.222
H8	C5	H9	108.025	H10	C6	H11	112.222
H10	C6	H12	112.222	H11	C6	H12	108.025

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

using model chemistry: mPW1PW91/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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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	0.070
2	N	0.070
3	O	-0.376
4	O	-0.376
5	C	0.065
6	C	0.065
7	H	0.074
8	H	0.083
9	H	0.083
10	H	0.074
11	H	0.083
12	H	0.083

<r²>	148.397
(<r²>)^1/2	12.182

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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