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	hartrees
Energy at 0K	-234.722575
Energy at 298.15K	-234.732030
Nuclear repulsion energy	208.570368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	3016	0.00
2	A_g	3109	3005	0.00
3	A_g	3089	2986	0.00
4	A_g	3009	2908	0.00
5	A_g	1724	1666	0.00
6	A_g	1494	1444	0.00
7	A_g	1416	1368	0.00
8	A_g	1364	1318	0.00
9	A_g	1329	1285	0.00
10	A_g	1197	1157	0.00
11	A_g	1110	1073	0.00
12	A_g	936	904	0.00
13	A_g	436	422	0.00
14	A_g	333	322	0.00
15	A_u	3045	2944	44.16
16	A_u	1478	1429	12.36
17	A_u	1066	1030	0.32
18	A_u	1029	994	67.14
19	A_u	776	750	4.08
20	A_u	249	240	1.05
21	A_u	167	161	0.12
22	A_u	104	101	1.81
23	B_g	3045	2944	0.00
24	B_g	1479	1429	0.00
25	B_g	1068	1032	0.00
26	B_g	970	937	0.00
27	B_g	873	844	0.00
28	B_g	339	328	0.00
29	B_g	193	186	0.00
30	B_u	3125	3021	94.35
31	B_u	3112	3008	3.00
32	B_u	3089	2986	21.37
33	B_u	3009	2908	88.69
34	B_u	1691	1634	6.64
35	B_u	1489	1439	22.96
36	B_u	1412	1365	6.63
37	B_u	1340	1295	2.67
38	B_u	1273	1230	2.86
39	B_u	1093	1057	0.84
40	B_u	938	907	33.39
41	B_u	547	529	0.06
42	B_u	139	134	1.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.114	-2.980	0.000
C2	-1.114	2.980	0.000
C3	0.000	0.725	0.000
C4	0.000	-0.725	0.000
C5	-1.099	1.486	0.000
C6	1.099	-1.486	0.000
H7	0.104	-3.392	0.000
H8	-0.104	3.392	0.000
H9	1.640	-3.371	0.876
H10	1.640	-3.371	-0.876
H11	-1.640	3.371	0.876
H12	-1.640	3.371	-0.876
H13	0.974	1.209	0.000
H14	-0.974	-1.209	0.000
H15	-2.069	0.995	0.000
H16	2.069	-0.995	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3636	3.8694	2.5154	4.9844	1.4946	1.0902	6.4873	1.0938	1.0938	6.9781	6.9781	4.1919	2.7381	5.0922	2.2033
C2	6.3636		2.5154	3.8694	1.4946	4.9844	6.4873	1.0902	6.9781	6.9781	1.0938	1.0938	2.7381	4.1919	2.2033	5.0922
C3	3.8694	2.5154		1.4503	1.3365	2.4690	4.1180	2.6684	4.4985	4.4985	3.2339	3.2339	1.0876	2.1657	2.0862	2.6902
C4	2.5154	3.8694	1.4503		2.4690	1.3365	2.6684	4.1180	3.2339	3.2339	4.4985	4.4985	2.1657	1.0876	2.6902	2.0862
C5	4.9844	1.4946	1.3365	2.4690		3.6961	5.0236	2.1496	5.6444	5.6444	2.1481	2.1481	2.0913	2.6979	1.0871	4.0232
C6	1.4946	4.9844	2.4690	1.3365	3.6961		2.1496	5.0236	2.1481	2.1481	5.6444	5.6444	2.6979	2.0913	4.0232	1.0871
H7	1.0902	6.4873	4.1180	2.6684	5.0236	2.1496		6.7862	1.7679	1.7679	7.0387	7.0387	4.6822	2.4342	4.8949	3.0990
H8	6.4873	1.0902	2.6684	4.1180	2.1496	5.0236	6.7862		7.0387	7.0387	1.7679	1.7679	2.4342	4.6822	3.0990	4.8949
H9	1.0938	6.9781	4.4985	3.2339	5.6444	2.1481	1.7679	7.0387		1.7518	7.4978	7.6997	4.7107	3.5034	5.7949	2.5689
H10	1.0938	6.9781	4.4985	3.2339	5.6444	2.1481	1.7679	7.0387	1.7518		7.6997	7.4978	4.7107	3.5034	5.7949	2.5689
H11	6.9781	1.0938	3.2339	4.4985	2.1481	5.6444	7.0387	1.7679	7.4978	7.6997		1.7518	3.5034	4.7107	2.5689	5.7949
H12	6.9781	1.0938	3.2339	4.4985	2.1481	5.6444	7.0387	1.7679	7.6997	7.4978	1.7518		3.5034	4.7107	2.5689	5.7949
H13	4.1919	2.7381	1.0876	2.1657	2.0913	2.6979	4.6822	2.4342	4.7107	4.7107	3.5034	3.5034		3.1054	3.0502	2.4607
H14	2.7381	4.1919	2.1657	1.0876	2.6979	2.0913	2.4342	4.6822	3.5034	3.5034	4.7107	4.7107	3.1054		2.4607	3.0502
H15	5.0922	2.2033	2.0862	2.6902	1.0871	4.0232	4.8949	3.0990	5.7949	5.7949	2.5689	2.5689	3.0502	2.4607		4.5908
H16	2.2033	5.0922	2.6902	2.0862	4.0232	1.0871	3.0990	4.8949	2.5689	2.5689	5.7949	5.7949	2.4607	3.0502	4.5908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	125.270	C1	C6	H16	116.282
C2	C5	C3	125.270	C2	C5	H15	116.282
C3	C4	C6	124.688	C3	C4	H14	116.428
C3	C5	H15	118.448	C4	C3	C5	124.688
C4	C3	H13	116.428	C4	C6	H16	118.448
C5	C2	H8	111.576	C5	C2	H11	111.232
C5	C2	H12	111.232	C5	C3	H13	118.884
C6	C1	H7	111.576	C6	C1	H9	111.232
C6	C1	H10	111.232	C6	C4	H14	118.884
H7	C1	H9	108.089	H7	C1	H10	108.089
H8	C2	H11	108.089	H8	C2	H12	108.089
H9	C1	H10	106.406	H11	C2	H12	106.406

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)

using model chemistry: B3LYP/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	ESP
1	C	-0.276	-0.284
2	C	-0.276	-0.292
3	C	-0.087	-0.260
4	C	-0.087	-0.276
5	C	-0.116	0.041
6	C	-0.116	0.045
7	H	0.092	0.087
8	H	0.092	0.090
9	H	0.097	0.087
10	H	0.097	0.087
11	H	0.097	0.090
12	H	0.097	0.090
13	H	0.093	0.166
14	H	0.093	0.171
15	H	0.100	0.080
16	H	0.100	0.079

	x	y	z
x	12.371	-4.602	0.000
y	-4.602	17.065	0.000
z	0.000	0.000	7.052

<r²>	290.004
(<r²>)^1/2	17.030

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,E)-)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)