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	hartrees
Energy at 0K	-234.595167
Energy at 298.15K	-234.604942
HF Energy	-234.595167
Nuclear repulsion energy	220.597640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3102	13.94
2	A	3177	3038	34.89
3	A	3162	3025	18.65
4	A	3152	3015	17.13
5	A	3147	3010	18.28
6	A	3138	3001	4.05
7	A	3100	2965	18.37
8	A	3072	2939	18.10
9	A	3044	2911	27.92
10	A	3040	2908	24.68
11	A	1759	1683	3.34
12	A	1734	1659	14.15
13	A	1505	1440	9.63
14	A	1492	1427	3.59
15	A	1484	1420	14.42
16	A	1447	1384	6.61
17	A	1436	1373	6.25
18	A	1400	1339	3.67
19	A	1357	1298	1.64
20	A	1334	1276	2.03
21	A	1294	1238	0.83
22	A	1247	1193	1.15
23	A	1132	1083	2.43
24	A	1099	1052	7.54
25	A	1069	1022	1.74
26	A	1046	1000	14.09
27	A	1017	973	0.71
28	A	1008	965	2.45
29	A	982	939	16.72
30	A	959	917	24.42
31	A	928	887	6.82
32	A	879	841	2.76
33	A	746	714	32.81
34	A	631	604	7.95
35	A	560	536	11.12
36	A	542	518	8.59
37	A	406	388	0.36
38	A	301	288	0.07
39	A	218	209	0.20
40	A	155	148	0.34
41	A	137	131	0.02
42	A	40	38	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.285	-0.138	-0.766
H2	-3.235	0.381	-0.610
H3	-1.701	0.435	-1.488
H4	-2.522	-1.105	-1.221
C5	-1.571	-0.338	0.537
H6	-2.103	-0.943	1.268
C7	-0.378	0.130	0.889
H8	-0.002	-0.139	1.874
C9	0.543	0.993	0.076
H10	0.054	1.347	-0.838
H11	0.773	1.899	0.650
C12	1.846	0.335	-0.305
H13	2.605	1.001	-0.711
C14	2.120	-0.958	-0.198
H15	3.081	-1.354	-0.506
H16	1.392	-1.662	0.191

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0948	1.0908	1.0945	1.4987	2.1948	2.5395	3.4901	3.1595	2.7717	3.9382	4.1835	5.0204	4.5162	5.5082	4.0937
H2	1.0948		1.7686	1.7582	2.1453	2.5621	3.2370	4.1107	3.8883	3.4360	4.4680	5.0911	5.8735	5.5359	6.5517	5.1220
H3	1.0908	1.7686		1.7656	2.1704	3.1067	2.7371	3.8098	2.7908	2.0820	3.5828	3.7403	4.4111	4.2661	5.1992	4.0964
H4	1.0945	1.7582	1.7656		2.1407	2.5288	3.2525	4.1066	3.9341	3.5777	4.8363	4.6902	5.5659	4.7562	5.6548	4.1987
C5	1.4987	2.1453	2.1704	2.1407		1.0880	1.3295	2.0713	2.5398	2.7146	3.2424	3.5831	4.5590	3.8145	4.8750	3.2644
H6	2.1948	2.5621	3.1067	2.5288	1.0880		2.0669	2.3298	3.4882	3.7857	4.0906	4.4386	5.4639	4.4702	5.4945	3.7273
C7	2.5395	3.2370	2.7371	3.2525	1.3295	2.0669		1.0879	1.5007	2.1562	2.1238	2.5325	3.4946	2.9336	4.0143	2.6142
H8	3.4901	4.1107	3.8098	4.1066	2.0713	2.3298	1.0879		2.1933	3.0927	2.5005	2.8961	3.8439	3.0769	4.0799	2.6639
C9	3.1595	3.8883	2.7908	3.9341	2.5398	3.4882	1.5007	2.1933		1.0950	1.0978	1.5090	2.2069	2.5233	3.5056	2.7897
H10	2.7717	3.4360	2.0820	3.5777	2.7146	3.7857	2.1562	3.0927	1.0950		1.7425	2.1261	2.5768	3.1605	4.0706	3.4502
H11	3.9382	4.4680	3.5828	4.8363	3.2424	4.0906	2.1238	2.5005	1.0978	1.7425		2.1241	2.4524	3.2705	4.1529	3.6439
C12	4.1835	5.0911	3.7403	4.6902	3.5831	4.4386	2.5325	2.8961	1.5090	2.1261	2.1241		1.0880	1.3253	2.1017	2.1069
H13	5.0204	5.8735	4.4111	5.5659	4.5590	5.4639	3.4946	3.8439	2.2069	2.5768	2.4524	1.0880		2.0816	2.4112	3.0616
C14	4.5162	5.5359	4.2661	4.7562	3.8145	4.4702	2.9336	3.0769	2.5233	3.1605	3.2705	1.3253	2.0816		1.0842	1.0851
H15	5.5082	6.5517	5.1992	5.6548	4.8750	5.4945	4.0143	4.0799	3.5056	4.0706	4.1529	2.1017	2.4112	1.0842		1.8528
H16	4.0937	5.1220	4.0964	4.1987	3.2644	3.7273	2.6142	2.6639	2.7897	3.4502	3.6439	2.1069	3.0616	1.0851	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.175	C1	C5	C7	127.665
H2	C1	H3	108.038	H2	C1	H4	106.855
H2	C1	C5	110.662	H3	C1	H4	107.793
H3	C1	C5	112.945	H4	C1	C5	110.312
C5	C7	H8	117.572	C5	C7	C9	127.527
H6	C5	C7	117.159	C7	C9	H10	111.379
C7	C9	H11	108.642	C7	C9	C12	114.586
H8	C7	C9	114.898	C9	C12	H13	115.424
C9	C12	C14	125.692	H10	C9	H11	105.244
H10	C9	C12	108.427	H11	C9	C12	108.102
C12	C14	H15	121.120	C12	C14	H16	121.552
H13	C12	C14	118.879	H15	C14	H16	117.326

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

using model chemistry: wB97X-D/6-311G**

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	-0.309
2	H	0.128
3	H	0.120
4	H	0.127
5	C	-0.148
6	H	0.112
7	C	-0.171
8	H	0.116
9	C	-0.216
10	H	0.136
11	H	0.137
12	C	-0.158
13	H	0.113
14	C	-0.220
15	H	0.116
16	H	0.118

	x	y	z	Total
	-0.250	0.070	-0.320	0.412
CHELPG
AIM
ESP

	x	y	z
x	11.225	0.636	-0.208
y	0.636	9.574	-0.783
z	-0.208	-0.783	8.659

<r²>	195.280
(<r²>)^1/2	13.974

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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