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	hartrees
Energy at 0K	-233.063722
Energy at 298.15K	-233.073770
Nuclear repulsion energy	218.181053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3363	3055	18.96
2	A	3291	2990	26.78
3	A	3289	2988	19.68
4	A	3269	2970	29.16
5	A	3264	2966	18.23
6	A	3249	2952	10.44
7	A	3197	2904	15.68
8	A	3191	2900	28.31
9	A	3154	2865	33.75
10	A	3139	2852	33.08
11	A	1867	1697	3.55
12	A	1833	1666	21.54
13	A	1614	1466	8.32
14	A	1602	1455	6.30
15	A	1600	1454	4.03
16	A	1568	1425	4.40
17	A	1559	1416	4.35
18	A	1527	1387	2.48
19	A	1465	1331	10.22
20	A	1432	1301	1.30
21	A	1393	1265	0.59
22	A	1334	1212	1.80
23	A	1220	1109	3.47
24	A	1178	1071	6.40
25	A	1172	1065	6.96
26	A	1136	1032	8.70
27	A	1121	1019	1.14
28	A	1079	980	19.00
29	A	1071	973	36.99
30	A	1027	933	3.59
31	A	972	883	4.92
32	A	935	849	7.03
33	A	794	721	29.74
34	A	651	592	7.75
35	A	607	551	0.77
36	A	567	516	11.93
37	A	435	395	0.60
38	A	309	280	0.02
39	A	226	205	0.22
40	A	143	130	0.07
41	A	135	123	0.27
42	A	45	41	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.299	-0.157	-0.768
H2	-3.237	0.369	-0.617
H3	-1.724	0.386	-1.503
H4	-2.544	-1.127	-1.187
C5	-1.577	-0.326	0.537
H6	-2.109	-0.906	1.273
C7	-0.392	0.139	0.884
H8	-0.036	-0.104	1.871
C9	0.543	0.988	0.070
H10	0.063	1.351	-0.830
H11	0.787	1.877	0.648
C12	1.843	0.325	-0.318
H13	2.569	0.989	-0.758
C14	2.155	-0.946	-0.180
H15	3.112	-1.315	-0.497
H16	1.475	-1.659	0.245

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0855	1.0800	1.0851	1.5015	2.1828	2.5403	3.4773	3.1769	2.8032	3.9579	4.1942	5.0011	4.5613	5.5404	4.1865
H2	1.0855		1.7533	1.7446	2.1381	2.5439	3.2247	4.0819	3.8917	3.4495	4.4794	5.0887	5.8404	5.5667	6.5695	5.2016
H3	1.0800	1.7533		1.7498	2.1665	3.0867	2.7451	3.8052	2.8249	2.1398	3.6271	3.7594	4.3988	4.3093	5.2244	4.1801
H4	1.0851	1.7446	1.7498		2.1337	2.5087	3.2439	4.0859	3.9478	3.6147	4.8463	4.7021	5.5501	4.8089	5.7009	4.2993
C5	1.5015	2.1381	2.1665	2.1337		1.0777	1.3187	2.0501	2.5373	2.7150	3.2327	3.5844	4.5379	3.8501	4.9024	3.3430
H6	2.1828	2.5439	3.0867	2.5087	1.0777		2.0468	2.3019	3.4738	3.7731	4.0646	4.4343	5.4405	4.5048	5.5281	3.8037
C7	2.5403	3.2247	2.7451	3.2439	1.3187	2.0468		1.0772	1.5028	2.1485	2.1137	2.5444	3.4910	2.9656	4.0374	2.6696
H8	3.4773	4.0819	3.8052	4.0859	2.0501	2.3019	1.0772		2.1841	3.0699	2.4690	2.9162	3.8589	3.1171	4.1215	2.7107
C9	3.1769	3.8917	2.8249	3.9478	2.5373	3.4738	1.5028	2.1841		1.0833	1.0879	1.5092	2.1882	2.5291	3.4961	2.8116
H10	2.8032	3.4495	2.1398	3.6147	2.7150	3.7731	2.1485	3.0699	1.0833		1.7277	2.1172	2.5328	3.1738	4.0639	3.4947
H11	3.9579	4.4794	3.6271	4.8463	3.2327	4.0646	2.1137	2.4690	1.0879	1.7277		2.1104	2.4369	3.2438	4.1116	3.6250
C12	4.1942	5.0887	3.7594	4.7021	3.5844	4.4343	2.5444	2.9162	1.5092	2.1172	2.1104		1.0779	1.3158	2.0819	2.0956
H13	5.0011	5.8404	4.3988	5.5501	4.5379	5.4405	3.4910	3.8589	2.1882	2.5328	2.4369	1.0779		2.0613	2.3818	3.0362
C14	4.5613	5.5667	4.3093	4.8089	3.8501	4.5048	2.9656	3.1171	2.5291	3.1738	3.2438	1.3158	2.0613		1.0740	1.0737
H15	5.5404	6.5695	5.2244	5.7009	4.9024	5.5281	4.0374	4.1215	3.4961	4.0639	4.1116	2.0819	2.3818	1.0740		1.8303
H16	4.1865	5.2016	4.1801	4.2993	3.3430	3.8037	2.6696	2.7107	2.8116	3.4947	3.6250	2.0956	3.0362	1.0737	1.8303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.626	C1	C5	C7	128.398
H2	C1	H3	108.132	H2	C1	H4	106.981
H2	C1	C5	110.445	H3	C1	H4	107.837
H3	C1	C5	113.105	H4	C1	C5	110.115
C5	C7	H8	117.320	C5	C7	C9	128.011
H6	C5	C7	116.976	C7	C9	H10	111.325
C7	C9	H11	108.280	C7	C9	C12	115.292
H8	C7	C9	114.668	C9	C12	H13	114.495
C9	C12	C14	126.953	H10	C9	H11	105.446
H10	C9	C12	108.388	H11	C9	C12	107.593
C12	C14	H15	120.851	C12	C14	H16	122.236
H13	C12	C14	118.551	H15	C14	H16	116.913

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.430
2	H	0.126
3	H	0.114
4	H	0.127
5	C	-0.343
6	H	0.106
7	C	0.136
8	H	0.120
9	C	0.133
10	H	0.104
11	H	0.125
12	C	-0.287
13	H	0.105
14	C	-0.396
15	H	0.130
16	H	0.130

	x	y	z	Total
	-0.344	0.311	-0.241	0.522
CHELPG
AIM
ESP

	x	y	z
x	12.777	0.129	0.446
y	0.129	10.407	-0.079
z	0.446	-0.079	8.987

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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