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	hartrees
Energy at 0K	-234.333770
Energy at 298.15K	-234.343423
Nuclear repulsion energy	217.619862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3110	16.46
2	A	3188	3032	15.79
3	A	3187	3031	34.27
4	A	3170	3015	38.89
5	A	3169	3013	5.23
6	A	3157	3003	1.56
7	A	3115	2963	18.85
8	A	3082	2931	19.29
9	A	3060	2910	23.75
10	A	3034	2885	27.23
11	A	1773	1686	2.04
12	A	1748	1662	14.15
13	A	1520	1445	8.61
14	A	1508	1434	5.88
15	A	1496	1422	6.09
16	A	1464	1392	6.14
17	A	1455	1384	5.07
18	A	1425	1355	3.19
19	A	1356	1289	5.11
20	A	1337	1272	1.16
21	A	1307	1243	0.56
22	A	1238	1177	2.23
23	A	1145	1089	1.96
24	A	1100	1046	10.52
25	A	1073	1021	0.38
26	A	1045	993	12.67
27	A	1020	970	0.40
28	A	1016	966	1.77
29	A	977	930	8.39
30	A	945	899	29.29
31	A	939	893	7.57
32	A	896	852	3.75
33	A	737	701	27.86
34	A	606	576	7.46
35	A	570	542	2.50
36	A	525	499	13.15
37	A	399	379	0.34
38	A	290	276	0.01
39	A	210	200	0.08
40	A	144	137	0.40
41	A	135	128	0.09
42	A	41	39	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.320	0.237	-0.624
H2	-3.261	0.514	-0.144
H3	-1.797	1.147	-0.896
H4	-2.550	-0.313	-1.540
C5	-1.529	-0.599	0.269
H6	-1.959	-1.479	0.571
C7	-0.293	-0.336	0.741
H8	0.118	-1.034	1.364
C9	0.512	0.845	0.455
H10	-0.024	1.522	-0.202
H11	0.722	1.362	1.396
C12	1.785	0.508	-0.184
H13	2.432	1.268	-0.415
C14	2.139	-0.744	-0.480
H15	3.042	-0.928	-0.927
H16	1.517	-1.525	-0.268

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0916	1.0845	1.0934	1.4566	2.1217	2.5096	3.3933	3.0906	2.6644	3.8211	4.1373	4.8675	4.5677	5.4952	4.2377
H2	1.0916		1.7633	1.7711	2.0996	2.4855	3.2115	4.0115	3.8343	3.3906	4.3540	5.0460	5.7494	5.5543	6.5126	5.1967
H3	1.0845	1.7633		1.7651	2.1160	3.0125	2.6721	3.6792	2.6918	1.9402	3.4126	3.7074	4.2582	4.3862	5.2649	4.3036
H4	1.0934	1.7711	1.7651		2.0971	2.4823	3.2087	4.0094	3.8336	3.3968	4.7049	4.6160	5.3473	4.8265	5.6588	4.4308
C5	1.4566	2.0996	2.1160	2.0971		1.0254	1.3485	2.0254	2.5066	2.6425	3.1908	3.5231	4.4324	3.7463	4.7362	3.2293
H6	2.1217	2.4855	3.0125	2.4823	1.0254		2.0279	2.2682	3.3944	3.6535	3.9932	4.3056	5.2734	4.2940	5.2495	3.5768
C7	2.5096	3.2115	2.6721	3.2087	1.3485	2.0279		1.0227	1.4575	2.1007	2.0843	2.4259	3.3672	2.7512	3.7752	2.3894
H8	3.3933	4.0115	3.6792	4.0094	2.0254	2.2682	1.0227		2.1246	3.0014	2.4716	2.7484	3.7181	2.7509	3.7160	2.2053
C9	3.0906	3.8343	2.6918	3.8336	2.5066	3.3944	1.4575	2.1246		1.0849	1.0946	1.4635	2.1505	2.4586	3.3841	2.6742
H10	2.6644	3.3906	1.9402	3.3968	2.6425	3.6535	2.1007	3.0014	1.0849		1.7713	2.0737	2.4786	3.1445	3.9906	3.4153
H11	3.8211	4.3540	3.4126	4.7049	3.1908	3.9932	2.0843	2.4716	1.0946	1.7713		2.0868	2.4929	3.1562	4.0027	3.4262
C12	4.1373	5.0460	3.7074	4.6160	3.5231	4.3056	2.4259	2.7484	1.4635	2.0737	2.0868		1.0251	1.3344	2.0480	2.0526
H13	4.8675	5.7494	4.2582	5.3473	4.4324	5.2734	3.3672	3.7181	2.1505	2.4786	2.4929	1.0251		2.0347	2.3360	2.9433
C14	4.5677	5.5543	4.3862	4.8265	3.7463	4.2940	2.7512	2.7509	2.4586	3.1445	3.1562	1.3344	2.0347		1.0243	1.0204
H15	5.4952	6.5126	5.2649	5.6588	4.7362	5.2495	3.7752	3.7160	3.3841	3.9906	4.0027	2.0480	2.3360	1.0243		1.7648
H16	4.2377	5.1967	4.3036	4.4308	3.2293	3.5768	2.3894	2.2053	2.6742	3.4153	3.4262	2.0526	2.9433	1.0204	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.410	C1	C5	C7	126.892
H2	C1	H3	108.249	H2	C1	H4	108.309
H2	C1	C5	110.145	H3	C1	H4	108.281
H3	C1	C5	111.928	H4	C1	C5	109.834
C5	C7	H8	116.670	C5	C7	C9	126.536
H6	C5	C7	116.697	C7	C9	H10	110.579
C7	C9	H11	108.678	C7	C9	C12	112.302
H8	C7	C9	116.794	C9	C12	H13	118.508
C9	C12	C14	122.913	H10	C9	H11	108.729
H10	C9	C12	108.004	H11	C9	C12	108.469
C12	C14	H15	119.937	C12	C14	H16	120.726
H13	C12	C14	118.579	H15	C14	H16	119.337

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)

using model chemistry: HSEh1PBE/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	C	-0.561
2	H	0.182
3	H	0.179
4	H	0.183
5	C	-0.130
6	H	0.154
7	C	-0.132
8	H	0.160
9	C	-0.406
10	H	0.181
11	H	0.181
12	C	-0.098
13	H	0.155
14	C	-0.378
15	H	0.162
16	H	0.168

	x	y	z	Total
	-0.359	0.295	-0.135	0.484
CHELPG
AIM
ESP

	x	y	z
x	11.615	0.363	0.258
y	0.363	9.067	-0.298
z	0.258	-0.298	6.945

<r²>	211.933
(<r²>)^1/2	14.558

All results from a given calculation for C6H10 (1,4-Hexadiene, (Z)-)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)