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	hartrees
Energy at 0K	-234.627165
Energy at 298.15K	-234.636621
Nuclear repulsion energy	212.670276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3048	72.37
2	A'	3174	3041	0.00
3	A'	3153	3020	0.00
4	A'	3149	3017	39.90
5	A'	3135	3003	9.20
6	A'	3130	2999	0.00
7	A'	3032	2904	0.00
8	A'	3031	2904	74.14
9	A'	1735	1662	0.00
10	A'	1688	1617	12.09
11	A'	1521	1457	0.00
12	A'	1518	1454	16.93
13	A'	1490	1427	0.00
14	A'	1450	1390	5.74
15	A'	1439	1379	0.00
16	A'	1394	1336	11.24
17	A'	1320	1264	0.00
18	A'	1285	1231	0.42
19	A'	1185	1135	0.00
20	A'	1099	1053	0.97
21	A'	1020	977	0.00
22	A'	936	897	33.14
23	A'	922	883	0.00
24	A'	641	614	0.00
25	A'	526	504	16.34
26	A'	274	262	0.00
27	A'	187	180	0.22
28	A"	3072	2943	50.85
29	A"	3072	2943	0.00
30	A"	1511	1448	0.00
31	A"	1511	1448	11.25
32	A"	1071	1026	0.00
33	A"	1069	1024	0.67
34	A"	1024	981	0.47
35	A"	987	945	0.00
36	A"	813	779	0.00
37	A"	709	680	51.41
38	A"	470	450	0.00
39	A"	318	305	0.00
40	A"	133	127	0.00
41	A"	124	119	0.53
42	A"	66	64	0.47

Atom	x (Å)	y (Å)	z (Å)
H1	-0.901	2.608	0.000
C2	-1.081	1.533	0.000
H3	0.974	1.214	0.000
C4	0.000	0.728	0.000
H5	-0.974	-1.214	0.000
C6	0.000	-0.728	0.000
H7	0.901	-2.608	0.000
C8	1.081	-1.533	0.000
H9	2.679	-0.054	0.000
H10	3.045	-1.546	0.880
H11	3.045	-1.546	-0.880
C12	2.529	-1.136	0.000
H13	-2.679	0.054	0.000
H14	-3.045	1.546	0.880
H15	-3.045	1.546	-0.880
C16	-2.529	1.136	0.000

	H1	C2	H3	C4	H5	C6	H7	C8	H9	H10	H11	C12	H13	H14	H15	C16
H1		1.0901	2.3364	2.0847	3.8224	3.4556	5.5184	4.5905	4.4614	5.7964	5.7964	5.0781	3.1120	2.5487	2.5487	2.1944
C2	1.0901		2.0791	1.3474	2.7486	2.5058	4.5905	3.7508	4.0810	5.2221	5.2221	4.4895	2.1776	2.1519	2.1519	1.5016
H3	2.3364	2.0791		1.0881	3.1123	2.1724	3.8224	2.7486	2.1250	3.5607	3.5607	2.8183	3.8327	4.1269	4.1269	3.5038
C4	2.0847	1.3474	1.0881		2.1724	1.4562	3.4556	2.5058	2.7909	3.9006	3.9006	3.1421	2.7628	3.2730	3.2730	2.5620
H5	3.8224	2.7486	3.1123	2.1724		1.0881	2.3364	2.0791	3.8327	4.1269	4.1269	3.5038	2.1250	3.5608	3.5608	2.8183
C6	3.4556	2.5058	2.1724	1.4562	1.0881		2.0847	1.3474	2.7628	3.2730	3.2730	2.5620	2.7909	3.9006	3.9006	3.1421
H7	5.5184	4.5905	3.8224	3.4556	2.3364	2.0847		1.0901	3.1120	2.5487	2.5487	2.1944	4.4614	5.7964	5.7964	5.0781
C8	4.5905	3.7508	2.7486	2.5058	2.0791	1.3474	1.0901		2.1776	2.1519	2.1519	1.5016	4.0810	5.2221	5.2221	4.4895
H9	4.4614	4.0810	2.1250	2.7909	3.8327	2.7628	3.1120	2.1776		1.7703	1.7703	1.0929	5.3595	6.0079	6.0079	5.3426
H10	5.7964	5.2221	3.5607	3.9006	4.1269	3.2730	2.5487	2.1519	1.7703		1.7596	1.0988	6.0079	6.8292	7.0522	6.2479
H11	5.7964	5.2221	3.5607	3.9006	4.1269	3.2730	2.5487	2.1519	1.7703	1.7596		1.0988	6.0079	7.0522	6.8292	6.2479
C12	5.0781	4.4895	2.8183	3.1421	3.5038	2.5620	2.1944	1.5016	1.0929	1.0988	1.0988		5.3426	6.2479	6.2479	5.5455
H13	3.1120	2.1776	3.8327	2.7628	2.1250	2.7909	4.4614	4.0810	5.3595	6.0079	6.0079	5.3426		1.7703	1.7703	1.0929
H14	2.5487	2.1519	4.1269	3.2730	3.5608	3.9006	5.7964	5.2221	6.0079	6.8292	7.0522	6.2479	1.7703		1.7596	1.0988
H15	2.5487	2.1519	4.1269	3.2730	3.5608	3.9006	5.7964	5.2221	6.0079	7.0522	6.8292	6.2479	1.7703	1.7596		1.0988
C16	2.1944	1.5016	3.5038	2.5620	2.8183	3.1421	5.0781	4.4895	5.3426	6.2479	6.2479	5.5455	1.0929	1.0988	1.0988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	117.181	H1	C2	C16	114.784
C2	C4	H3	116.824	C2	C4	C6	126.662
C2	C16	H13	113.190	C2	C16	H14	110.735
C2	C16	H15	110.735	H3	C4	C6	116.514
C4	C2	C16	128.035	C4	C6	H5	116.514
C4	C6	C8	126.662	H5	C6	C8	116.824
C6	C8	H7	117.181	C6	C8	C12	128.035
H7	C8	C12	114.784	C8	C12	H9	113.190
C8	C12	H10	110.735	C8	C12	H11	110.735
H9	C12	H10	107.748	H9	C12	H11	107.748
H10	C12	H11	106.389	H13	C16	H14	107.748
H13	C16	H15	107.748	H14	C16	H15	106.389

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

using model chemistry: B3LYPultrafine/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	0.123
2	C	-0.114
3	H	0.117
4	C	-0.112
5	H	0.117
6	C	-0.112
7	H	0.123
8	C	-0.114
9	H	0.157
10	H	0.157
11	H	0.157
12	C	-0.486
13	H	0.157
14	H	0.157
15	H	0.157
16	C	-0.486

	x	y	z
x	13.901	-4.324	0.000
y	-4.324	11.883	0.000
z	0.000	0.000	5.298

<r²>	248.043
(<r²>)^1/2	15.749

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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