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	hartrees
Energy at 0K	-234.494352
Energy at 298.15K	-234.503538
HF Energy	-234.494352
Nuclear repulsion energy	212.103148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3071	77.19
2	A'	3117	3063	0.00
3	A'	3094	3041	0.00
4	A'	3092	3039	49.74
5	A'	3077	3024	6.87
6	A'	3073	3020	0.00
7	A'	2970	2919	0.00
8	A'	2970	2919	94.20
9	A'	1667	1638	0.00
10	A'	1625	1597	17.17
11	A'	1465	1440	0.00
12	A'	1460	1435	25.62
13	A'	1442	1417	0.00
14	A'	1394	1370	9.05
15	A'	1381	1357	0.00
16	A'	1347	1324	9.21
17	A'	1280	1258	0.00
18	A'	1248	1227	0.73
19	A'	1151	1131	0.00
20	A'	1064	1046	0.35
21	A'	993	976	0.00
22	A'	910	895	43.75
23	A'	901	885	0.00
24	A'	627	617	0.00
25	A'	516	507	16.28
26	A'	267	262	0.00
27	A'	177	173	0.10
28	A"	3018	2966	44.70
29	A"	3018	2966	0.01
30	A"	1456	1431	0.00
31	A"	1455	1430	13.62
32	A"	1029	1011	0.00
33	A"	1028	1011	3.12
34	A"	981	964	0.90
35	A"	945	929	0.00
36	A"	781	767	0.00
37	A"	683	671	71.77
38	A"	450	443	0.00
39	A"	304	298	0.10
40	A"	104	103	0.00
41	A"	94	92	1.19
42	A"	51	50	0.64

Atom	x (Å)	y (Å)	z (Å)
H1	-2.442	-1.308	0.000
C2	-1.348	-1.315	0.000
H3	-1.355	0.775	0.000
C4	-0.719	-0.112	0.000
H5	1.355	-0.775	0.000
C6	0.719	0.112	0.000
H7	2.442	1.308	0.000
C8	1.348	1.315	0.000
H9	-0.377	2.651	0.000
H10	1.041	3.257	0.883
H11	1.041	3.257	-0.883
C12	0.719	2.681	0.000
H13	0.377	-2.651	0.000
H14	-1.041	-3.257	0.883
H15	-1.041	-3.257	-0.883
C16	-0.719	-2.681	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0938	2.3497	2.0970	3.8338	3.4650	5.5397	4.6089	4.4649	5.8089	5.8089	5.0894	3.1218	2.5573	2.5573	2.2030
C2	1.0938		2.0909	1.3578	2.7563	2.5119	4.6089	3.7667	4.0833	5.2336	5.2336	4.4993	2.1809	2.1546	2.1546	1.5034
H3	2.3497	2.0909		1.0918	3.1224	2.1776	3.8338	2.7563	2.1152	3.5604	3.5604	2.8166	3.8388	4.1397	4.1397	3.5145
C4	2.0970	1.3578	1.0918		2.1776	1.4554	3.4650	2.5119	2.7839	3.9019	3.9019	3.1416	2.7650	3.2822	3.2822	2.5691
H5	3.8338	2.7563	3.1224	2.1776		1.0918	2.3497	2.0909	3.8388	4.1397	4.1397	3.5145	2.1152	3.5604	3.5604	2.8166
C6	3.4650	2.5119	2.1776	1.4554	1.0918		2.0970	1.3578	2.7650	3.2822	3.2822	2.5691	2.7839	3.9019	3.9019	3.1416
H7	5.5397	4.6089	3.8338	3.4650	2.3497	2.0970		1.0938	3.1218	2.5573	2.5573	2.2030	4.4649	5.8089	5.8089	5.0894
C8	4.6089	3.7667	2.7563	2.5119	2.0909	1.3578	1.0938		2.1809	2.1546	2.1546	1.5034	4.0833	5.2336	5.2336	4.4993
H9	4.4649	4.0833	2.1152	2.7839	3.8388	2.7650	3.1218	2.1809		1.7763	1.7763	1.0960	5.3546	6.0099	6.0099	5.3428
H10	5.8089	5.2336	3.5604	3.9019	4.1397	3.2822	2.5573	2.1546	1.7763		1.7651	1.1018	6.0099	6.8382	7.0624	6.2558
H11	5.8089	5.2336	3.5604	3.9019	4.1397	3.2822	2.5573	2.1546	1.7763	1.7651		1.1018	6.0099	7.0624	6.8382	6.2558
C12	5.0894	4.4993	2.8166	3.1416	3.5145	2.5691	2.2030	1.5034	1.0960	1.1018	1.1018		5.3428	6.2558	6.2558	5.5516
H13	3.1218	2.1809	3.8388	2.7650	2.1152	2.7839	4.4649	4.0833	5.3546	6.0099	6.0099	5.3428		1.7763	1.7763	1.0960
H14	2.5573	2.1546	4.1397	3.2822	3.5604	3.9019	5.8089	5.2336	6.0099	6.8382	7.0624	6.2558	1.7763		1.7651	1.1018
H15	2.5573	2.1546	4.1397	3.2822	3.5604	3.9019	5.8089	5.2336	6.0099	7.0624	6.8382	6.2558	1.7763	1.7651		1.1018
C16	2.2030	1.5034	3.5145	2.5691	2.8166	3.1416	5.0894	4.4993	5.3428	6.2558	6.2558	5.5516	1.0960	1.1018	1.1018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.158	H1	C2	C16	114.968
C2	C4	H3	116.751	C2	C4	C6	126.575
C2	C16	H13	113.159	C2	C16	H14	110.648
C2	C16	H15	110.648	H3	C4	C6	116.675
C4	C2	C16	127.874	C4	C6	H5	116.675
C4	C6	C8	126.575	H5	C6	C8	116.751
C6	C8	H7	117.158	C6	C8	C12	127.874
H7	C8	C12	114.968	C8	C12	H9	113.159
C8	C12	H10	110.648	C8	C12	H11	110.648
H9	C12	H10	107.810	H9	C12	H11	107.810
H10	C12	H11	106.484	H13	C16	H14	107.810
H13	C16	H15	107.810	H14	C16	H15	106.484

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

using model chemistry: B97D3/6-31+G**

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	0.132
2	C	-0.054
3	H	0.114
4	C	-0.006
5	H	0.114
6	C	-0.006
7	H	0.132
8	C	-0.054
9	H	0.150
10	H	0.164
11	H	0.164
12	C	-0.664
13	H	0.150
14	H	0.164
15	H	0.164
16	C	-0.664

	x	y	z
x	12.172	4.195	0.000
y	4.195	17.221	0.000
z	0.000	0.000	7.787

<r²>	249.414
(<r²>)^1/2	15.793

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

using model chemistry: B97D3/6-31+G**

States and conformations

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