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	hartrees
Energy at 0K	-234.438002
Energy at 298.15K	-234.447410
Nuclear repulsion energy	213.274359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3058	78.65
2	A'	3198	3050	0.00
3	A'	3177	3030	0.00
4	A'	3174	3027	34.95
5	A'	3160	3013	5.80
6	A'	3156	3010	0.00
7	A'	3049	2908	0.00
8	A'	3048	2907	72.30
9	A'	1758	1677	0.00
10	A'	1707	1628	11.29
11	A'	1529	1458	0.00
12	A'	1525	1454	23.49
13	A'	1499	1430	0.00
14	A'	1456	1389	18.10
15	A'	1450	1383	0.00
16	A'	1417	1351	3.36
17	A'	1333	1271	0.00
18	A'	1300	1240	1.39
19	A'	1201	1145	0.00
20	A'	1102	1051	1.31
21	A'	1036	988	0.00
22	A'	958	914	37.13
23	A'	941	897	0.00
24	A'	652	622	0.00
25	A'	530	506	18.27
26	A'	249	238	0.00
27	A'	161	153	0.12
28	A"	3107	2963	46.85
29	A"	3107	2963	0.00
30	A"	1524	1453	19.92
31	A"	1524	1453	0.00
32	A"	1092	1042	0.00
33	A"	1090	1039	0.08
34	A"	1044	995	0.58
35	A"	1018	970	0.00
36	A"	830	791	0.00
37	A"	725	692	79.50
38	A"	479	457	0.00
39	A"	320	305	0.00
40	A"	116	111	0.00
41	A"	109	104	0.87
42	A"	60	57	0.49

Atom	x (Å)	y (Å)	z (Å)
H1	1.558	2.275	0.000
C2	0.591	1.776	0.000
H3	1.552	-0.071	0.000
C4	0.587	0.428	0.000
H5	-1.552	0.071	0.000
C6	-0.587	-0.428	0.000
H7	-1.558	-2.275	0.000
C8	-0.591	-1.776	0.000
H9	1.544	-2.161	0.000
H10	0.575	-3.349	0.879
H11	0.575	-3.349	-0.879
C12	0.591	-2.693	0.000
H13	-1.544	2.161	0.000
H14	-0.575	3.349	0.879
H15	-0.575	3.349	-0.879
C16	-0.591	2.693	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0884	2.3463	2.0872	3.8124	3.4512	5.5159	4.5864	4.4367	5.7768	5.7768	5.0617	3.1048	2.5447	2.5447	2.1901
C2	1.0884		2.0816	1.3477	2.7388	2.4993	4.5864	3.7437	4.0509	5.1996	5.1996	4.4691	2.1701	2.1462	2.1462	1.4967
H3	2.3463	2.0816		1.0867	3.1070	2.1681	3.8124	2.7388	2.0904	3.5316	3.5316	2.7926	3.8168	4.1218	4.1218	3.4976
C4	2.0872	1.3477	1.0867		2.1681	1.4526	3.4512	2.4993	2.7610	3.8780	3.8780	3.1214	2.7465	3.2635	3.2635	2.5529
H5	3.8124	2.7388	3.1070	2.1681		1.0867	2.3462	2.0816	3.8168	4.1218	4.1218	3.4976	2.0904	3.5316	3.5316	2.7926
C6	3.4512	2.4993	2.1681	1.4526	1.0867		2.0872	1.3477	2.7465	3.2635	3.2635	2.5529	2.7610	3.8780	3.8780	3.1214
H7	5.5159	4.5864	3.8124	3.4512	2.3462	2.0872		1.0884	3.1048	2.5447	2.5447	2.1901	4.4367	5.7768	5.7768	5.0617
C8	4.5864	3.7437	2.7388	2.4993	2.0816	1.3477	1.0884		2.1701	2.1462	2.1462	1.4967	4.0509	5.1996	5.1996	4.4691
H9	4.4367	4.0509	2.0904	2.7610	3.8168	2.7465	3.1048	2.1701		1.7671	1.7671	1.0912	5.3125	5.9685	5.9685	5.3034
H10	5.7768	5.1996	3.5316	3.8780	4.1218	3.2635	2.5447	2.1462	1.7671		1.7581	1.0967	5.9685	6.7955	7.0192	6.2159
H11	5.7768	5.1996	3.5316	3.8780	4.1218	3.2635	2.5447	2.1462	1.7671	1.7581		1.0967	5.9685	7.0192	6.7955	6.2159
C12	5.0617	4.4691	2.7926	3.1214	3.4976	2.5529	2.1901	1.4967	1.0912	1.0967	1.0967		5.3034	6.2159	6.2159	5.5146
H13	3.1048	2.1701	3.8168	2.7465	2.0904	2.7610	4.4367	4.0509	5.3125	5.9685	5.9685	5.3034		1.7671	1.7671	1.0912
H14	2.5447	2.1462	4.1218	3.2635	3.5316	3.8780	5.7768	5.1996	5.9685	6.7955	7.0192	6.2159	1.7671		1.7581	1.0967
H15	2.5447	2.1462	4.1218	3.2635	3.5316	3.8780	5.7768	5.1996	5.9685	7.0192	6.7955	6.2159	1.7671	1.7581		1.0967
C16	2.1901	1.4967	3.4976	2.5529	2.7926	3.1214	5.0617	4.4691	5.3034	6.2159	6.2159	5.5146	1.0912	1.0967	1.0967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.518	H1	C2	C16	114.897
C2	C4	H3	117.139	C2	C4	C6	126.340
C2	C16	H13	113.040	C2	C16	H14	110.752
C2	C16	H15	110.752	H3	C4	C6	116.521
C4	C2	C16	127.585	C4	C6	H5	116.522
C4	C6	C8	126.340	H5	C6	C8	117.139
C6	C8	H7	117.518	C6	C8	C12	127.585
H7	C8	C12	114.897	C8	C12	H9	113.040
C8	C12	H10	110.752	C8	C12	H11	110.752
H9	C12	H10	107.736	H9	C12	H11	107.736
H10	C12	H11	106.546	H13	C16	H14	107.736
H13	C16	H15	107.736	H14	C16	H15	106.546

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

using model chemistry: B1B95/6-31G

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	H	0.138
2	C	-0.142
3	H	0.137
4	C	-0.127
5	H	0.137
6	C	-0.127
7	H	0.138
8	C	-0.142
9	H	0.163
10	H	0.168
11	H	0.168
12	C	-0.505
13	H	0.163
14	H	0.168
15	H	0.168
16	C	-0.505

	x	y	z
x	8.273	0.320	0.000
y	0.320	17.036	0.000
z	0.000	0.000	5.086

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/6-31G

States and conformations

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