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	hartrees
Energy at 0K	-339.548099
Energy at 298.15K	-339.557277
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3107	0.00
2	A_g	3094	2964	0.00
3	A_g	1622	1554	0.00
4	A_g	1482	1420	0.00
5	A_g	1437	1377	0.00
6	A_g	1394	1335	0.00
7	A_g	1102	1056	0.00
8	A_g	818	783	0.00
9	A_g	638	611	0.00
10	A_g	405	388	0.00
11	A_u	3179	3045	5.75
12	A_u	1441	1380	27.62
13	A_u	1121	1074	0.03
14	A_u	341	326	7.15
15	A_u	196	187	10.79
16	A_u	142	136	5.93
17	B_g	3178	3044	0.00
18	B_g	1438	1377	0.00
19	B_g	1100	1053	0.00
20	B_g	530	508	0.00
21	B_g	175	168	0.00
22	B_u	3244	3108	0.73
23	B_u	3095	2964	8.94
24	B_u	1464	1403	26.47
25	B_u	1412	1353	100.07
26	B_u	1366	1309	348.35
27	B_u	1168	1119	33.53
28	B_u	972	931	49.58
29	B_u	549	526	39.46
30	B_u	295	283	24.52

Atom	x (Å)	y (Å)	z (Å)
N1	-0.059	0.643	0.000
N2	0.059	-0.643	0.000
O3	-1.189	1.200	0.000
O4	1.189	-1.200	0.000
C5	1.189	1.396	0.000
C6	-1.189	-1.396	0.000
H7	0.901	2.445	0.000
H8	1.770	1.123	0.885
H9	1.770	1.123	-0.885
H10	-0.901	-2.445	0.000
H11	-1.770	-1.123	0.885
H12	-1.770	-1.123	-0.885

	N1	N2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12
N1		1.2918	1.2591	2.2259	1.4578	2.3311	2.0417	2.0883	2.0883	3.2007	2.6131	2.6131
N2	1.2918		2.2259	1.2591	2.3311	1.4578	3.2007	2.6131	2.6131	2.0417	2.0883	2.0883
O3	1.2591	2.2259		3.3780	2.3859	2.5958	2.4325	3.0896	3.0896	3.6561	2.5524	2.5524
O4	2.2259	1.2591	3.3780		2.5958	2.3859	3.6561	2.5524	2.5524	2.4325	3.0896	3.0896
C5	1.4578	2.3311	2.3859	2.5958		3.6674	1.0878	1.0937	1.0937	4.3727	3.9854	3.9854
C6	2.3311	1.4578	2.5958	2.3859	3.6674		4.3727	3.9854	3.9854	1.0878	1.0937	1.0937
H7	2.0417	3.2007	2.4325	3.6561	1.0878	4.3727		1.8133	1.8133	5.2112	4.5437	4.5437
H8	2.0883	2.6131	3.0896	2.5524	1.0937	3.9854	1.8133		1.7703	4.5437	4.1923	4.5507
H9	2.0883	2.6131	3.0896	2.5524	1.0937	3.9854	1.8133	1.7703		4.5437	4.5507	4.1923
H10	3.2007	2.0417	3.6561	2.4325	4.3727	1.0878	5.2112	4.5437	4.5437		1.8133	1.8133
H11	2.6131	2.0883	2.5524	3.0896	3.9854	1.0937	4.5437	4.1923	4.5507	1.8133		1.7703
H12	2.6131	2.0883	2.5524	3.0896	3.9854	1.0937	4.5437	4.5507	4.1923	1.8133	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	N2	O4	121.512	N1	N2	C6	115.815
N1	C5	H7	105.731	N1	C5	H8	109.025
N1	C5	H9	109.025	N2	N1	O3	121.512
N2	N1	C5	115.815	N2	C6	H10	105.731
N2	C6	H11	109.025	N2	C6	H12	109.025
O3	N1	C5	122.673	O4	N2	C6	122.673
H7	C5	H8	112.451	H7	C5	H9	112.451
H8	C5	H9	108.062	H10	C6	H11	112.451
H10	C6	H12	112.451	H11	C6	H12	108.062

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

using model chemistry: B1B95/aug-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	0.266
2	N	0.266
3	O	-0.825
4	O	-0.825
5	C	1.091
6	C	1.091
7	H	-0.298
8	H	-0.117
9	H	-0.117
10	H	-0.298
11	H	-0.117
12	H	-0.117

	x	y	z
x	9.104	-0.641	0.000
y	-0.641	10.577	0.000
z	0.000	0.000	5.872

<r²>	148.626
(<r²>)^1/2	12.191

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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