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	hartrees
Energy at 0K	-233.287858
Energy at 298.15K	-233.297686
Nuclear repulsion energy	217.810295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	3129	8.13
2	A'	3138	3079	5.19
3	A'	3087	3029	3.29
4	A'	3082	3024	22.03
5	A'	3076	3018	24.76
6	A'	3056	2999	3.53
7	A'	2990	2934	13.47
8	A'	2941	2886	19.09
9	A'	1714	1682	14.01
10	A'	1650	1619	1.61
11	A'	1457	1429	13.09
12	A'	1424	1398	7.35
13	A'	1404	1377	18.51
14	A'	1368	1342	6.30
15	A'	1352	1326	2.10
16	A'	1334	1309	4.32
17	A'	1264	1240	0.87
18	A'	1253	1229	12.56
19	A'	1161	1139	1.04
20	A'	1066	1047	7.27
21	A'	1022	1003	2.47
22	A'	924	907	5.86
23	A'	830	815	6.55
24	A'	708	695	1.11
25	A'	414	406	0.39
26	A'	274	269	2.30
27	A'	199	195	0.81
28	A"	3077	3020	12.69
29	A"	2966	2910	10.59
30	A"	1445	1418	9.47
31	A"	1245	1222	0.07
32	A"	1052	1033	4.02
33	A"	1010	991	9.24
34	A"	955	937	1.02
35	A"	879	862	46.03
36	A"	810	795	0.76
37	A"	742	728	1.74
38	A"	615	604	27.22
39	A"	396	389	0.05
40	A"	313	307	0.00
41	A"	134	132	0.30
42	A"	94	92	0.46

Atom	x (Å)	y (Å)	z (Å)
H1	-2.065	1.275	0.000
C2	-1.232	0.557	0.000
H3	0.044	2.204	0.000
C4	0.000	1.104	0.000
H5	1.348	-0.620	0.000
C6	1.295	0.475	0.000
H7	3.417	0.695	0.000
H8	2.420	2.276	0.000
C9	2.437	1.179	0.000
H10	-2.370	-0.980	0.870
H11	-2.370	-0.980	-0.870
C12	-1.693	-0.855	0.000
H13	-1.175	-2.951	0.000
H14	-0.026	-1.930	-0.892
H15	-0.026	-1.930	0.892
C16	-0.674	-1.970	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0998	2.3049	2.0723	3.9036	3.4544	5.5132	4.5954	4.5029	2.4363	2.4363	2.1625	4.3188	3.9022	3.9022	3.5306
C2	1.0998		2.0832	1.3477	2.8355	2.5285	4.6515	4.0360	3.7210	2.1014	2.1014	1.4855	3.5087	2.9046	2.9046	2.5879
H3	2.3049	2.0832		1.1010	3.1096	2.1341	3.6949	2.3765	2.6025	4.0893	4.0893	3.5175	5.2969	4.2294	4.2294	4.2346
C4	2.0723	1.3477	1.1010		2.1876	1.4399	3.4417	2.6889	2.4379	3.2735	3.2735	2.5886	4.2214	3.1620	3.1620	3.1461
H5	3.9036	2.8355	3.1096	2.1876		1.0954	2.4522	3.0876	2.1026	3.8353	3.8353	3.0494	3.4350	2.0973	2.0973	2.4306
C6	3.4544	2.5285	2.1341	1.4399	1.0954		2.1337	2.1237	1.3414	4.0382	4.0382	3.2702	4.2232	2.8847	2.8847	3.1383
H7	5.5132	4.6515	3.6949	3.4417	2.4522	2.1337		1.8690	1.0935	6.0877	6.0877	5.3401	5.8641	4.4208	4.4208	4.8824
H8	4.5954	4.0360	2.3765	2.6889	3.0876	2.1237	1.8690		1.0970	5.8567	5.8567	5.1687	6.3438	4.9463	4.9463	5.2529
C9	4.5029	3.7210	2.6025	2.4379	2.1026	1.3414	1.0935	1.0970		5.3408	5.3408	4.6031	5.4865	4.0651	4.0651	4.4258
H10	2.4363	2.1014	4.0893	3.2735	3.8353	4.0382	6.0877	5.8567	5.3408		1.7410	1.1101	2.4639	3.0828	2.5297	2.1484
H11	2.4363	2.1014	4.0893	3.2735	3.8353	4.0382	6.0877	5.8567	5.3408	1.7410		1.1101	2.4639	2.5297	3.0828	2.1484
C12	2.1625	1.4855	3.5175	2.5886	3.0494	3.2702	5.3401	5.1687	4.6031	1.1101	1.1101		2.1589	2.1747	2.1747	1.5103
H13	4.3188	3.5087	5.2969	4.2214	3.4350	4.2232	5.8641	6.3438	5.4865	2.4639	2.4639	2.1589		1.7771	1.7771	1.1021
H14	3.9022	2.9046	4.2294	3.1620	2.0973	2.8847	4.4208	4.9463	4.0651	3.0828	2.5297	2.1747	1.7771		1.7832	1.1028
H15	3.9022	2.9046	4.2294	3.1620	2.0973	2.8847	4.4208	4.9463	4.0651	2.5297	3.0828	2.1747	1.7771	1.7832		1.1028
C16	3.5306	2.5879	4.2346	3.1461	2.4306	3.1383	4.8824	5.2529	4.4258	2.1484	2.1484	1.5103	1.1021	1.1028	1.1028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.343	H1	C2	C12	112.680
C2	C4	H3	116.225	C2	C4	C6	130.181
C2	C12	H10	107.228	C2	C12	H11	107.228
C2	C12	C16	119.498	H3	C4	C6	113.594
C4	C2	C12	131.977	C4	C6	H5	118.655
C4	C6	C9	122.411	H5	C6	C9	118.934
C6	C9	H7	122.068	C6	C9	H8	120.802
H7	C9	H8	117.129	H10	C12	H11	103.285
H10	C12	C16	109.197	H11	C12	C16	109.197
C12	C16	H13	110.490	C12	C16	H14	111.709
C12	C16	H15	111.709	H13	C16	H14	107.414
H13	C16	H15	107.414	H14	C16	H15	107.902

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: LSDA/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	0.109
2	C	-0.110
3	H	0.098
4	C	-0.104
5	H	0.088
6	C	-0.014
7	H	0.125
8	H	0.121
9	C	-0.334
10	H	0.150
11	H	0.150
12	C	-0.286
13	H	0.136
14	H	0.154
15	H	0.154
16	C	-0.438

	x	y	z	Total
	-0.683	-0.560	0.000	0.883
CHELPG
AIM
ESP

	x	y	z
x	15.413	2.653	0.000
y	2.653	10.524	0.000
z	0.000	0.000	5.390

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)