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	hartrees
Energy at 0K	-234.533659
Energy at 298.15K	-234.543396
HF Energy	-234.533659
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3107	17.89
2	A	3196	3032	24.45
3	A	3195	3030	25.25
4	A	3176	3013	31.67
5	A	3172	3009	18.13
6	A	3159	2996	4.65
7	A	3123	2962	20.97
8	A	3093	2934	20.81
9	A	3064	2907	23.58
10	A	3051	2893	30.22
11	A	1786	1694	2.13
12	A	1761	1670	12.96
13	A	1539	1460	9.78
14	A	1520	1441	3.96
15	A	1515	1437	7.77
16	A	1482	1406	2.82
17	A	1467	1391	6.48
18	A	1435	1361	3.23
19	A	1371	1300	4.20
20	A	1350	1280	1.93
21	A	1318	1250	0.57
22	A	1254	1190	1.55
23	A	1147	1088	1.49
24	A	1116	1059	8.35
25	A	1084	1028	0.60
26	A	1047	993	11.65
27	A	1026	973	0.43
28	A	1022	970	1.72
29	A	983	933	11.59
30	A	961	912	28.71
31	A	939	891	5.12
32	A	893	847	3.68
33	A	742	704	27.96
34	A	615	583	7.09
35	A	571	542	1.95
36	A	536	508	12.85
37	A	413	391	0.68
38	A	314	298	0.02
39	A	224	212	0.14
40	A	157	149	0.37
41	A	127	120	0.07
42	A	31	30	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.298	-0.134	-0.762
H2	-3.251	0.384	-0.597
H3	-1.720	0.448	-1.485
H4	-2.537	-1.099	-1.225
C5	-1.573	-0.341	0.535
H6	-2.102	-0.954	1.264
C7	-0.375	0.126	0.887
H8	0.007	-0.151	1.869
C9	0.547	0.995	0.079
H10	0.058	1.356	-0.835
H11	0.777	1.901	0.659
C12	1.853	0.337	-0.303
H13	2.614	1.007	-0.701
C14	2.124	-0.960	-0.205
H15	3.087	-1.359	-0.510
H16	1.393	-1.668	0.175

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0969	1.0927	1.0966	1.5010	2.1955	2.5471	3.4984	3.1742	2.7879	3.9514	4.2025	5.0433	4.5334	5.5286	4.1051
H2	1.0969		1.7710	1.7612	2.1502	2.5642	3.2468	4.1209	3.9057	3.4566	4.4835	5.1123	5.8991	5.5546	6.5740	5.1348
H3	1.0927	1.7710		1.7682	2.1739	3.1099	2.7460	3.8200	2.8078	2.0994	3.5975	3.7647	4.4399	4.2896	5.2272	4.1132
H4	1.0966	1.7612	1.7682		2.1453	2.5315	3.2615	4.1164	3.9491	3.5929	4.8506	4.7097	5.5896	4.7738	5.6754	4.2102
C5	1.5010	2.1502	2.1739	2.1453		1.0897	1.3335	2.0764	2.5475	2.7233	3.2502	3.5915	4.5695	3.8212	4.8833	3.2686
H6	2.1955	2.5642	3.1099	2.5315	1.0897		2.0722	2.3364	3.4965	3.7958	4.0996	4.4460	5.4733	4.4747	5.4995	3.7295
C7	2.5471	3.2468	2.7460	3.2615	1.3335	2.0722		1.0896	1.5030	2.1596	2.1279	2.5344	3.4977	2.9355	4.0179	2.6169
H8	3.4984	4.1209	3.8200	4.1164	2.0764	2.3364	1.0896		2.1940	3.0961	2.5039	2.8924	3.8405	3.0725	4.0756	2.6629
C9	3.1742	3.9057	2.8078	3.9491	2.5475	3.4965	1.5030	2.1940		1.0970	1.0999	1.5113	2.2095	2.5282	3.5132	2.7958
H10	2.7879	3.4566	2.0994	3.5929	2.7233	3.7958	2.1596	3.0961	1.0970		1.7450	2.1314	2.5837	3.1673	4.0810	3.4560
H11	3.9514	4.4835	3.5975	4.8506	3.2502	4.0996	2.1279	2.5039	1.0999	1.7450		2.1282	2.4549	3.2784	4.1633	3.6537
C12	4.2025	5.1123	3.7647	4.7097	3.5915	4.4460	2.5344	2.8924	1.5113	2.1314	2.1282		1.0896	1.3290	2.1080	2.1119
H13	5.0433	5.8991	4.4399	5.5896	4.5695	5.4733	3.4977	3.8405	2.2095	2.5837	2.4549	1.0896		2.0871	2.4205	3.0685
C14	4.5334	5.5546	4.2896	4.7738	3.8212	4.4747	2.9355	3.0725	2.5282	3.1673	3.2784	1.3290	2.0871		1.0861	1.0867
H15	5.5286	6.5740	5.2272	5.6754	4.8833	5.4995	4.0179	4.0756	3.5132	4.0810	4.1633	2.1080	2.4205	1.0861		1.8539
H16	4.1051	5.1348	4.1132	4.2102	3.2686	3.7295	2.6169	2.6629	2.7958	3.4560	3.6537	2.1119	3.0685	1.0867	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.950	C1	C5	C7	127.855
H2	C1	H3	107.960	H2	C1	H4	106.816
H2	C1	C5	110.761	H3	C1	H4	107.726
H3	C1	C5	112.945	H4	C1	C5	110.387
C5	C7	H8	117.599	C5	C7	C9	127.721
H6	C5	C7	117.194	C7	C9	H10	111.370
C7	C9	H11	108.684	C7	C9	C12	114.447
H8	C7	C9	114.676	C9	C12	H13	115.364
C9	C12	C14	125.662	H10	C9	H11	105.181
H10	C9	C12	108.559	H11	C9	C12	108.147
C12	C14	H15	121.263	C12	C14	H16	121.598
H13	C12	C14	118.969	H15	C14	H16	117.137

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

using model chemistry: wB97X-D/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	-0.540
2	H	0.176
3	H	0.173
4	H	0.177
5	C	-0.129
6	H	0.153
7	C	-0.134
8	H	0.158
9	C	-0.387
10	H	0.173
11	H	0.173
12	C	-0.098
13	H	0.154
14	C	-0.375
15	H	0.161
16	H	0.165

	x	y	z	Total
	-0.311	0.196	-0.224	0.430
CHELPG
AIM
ESP

	x	y	z
x	11.199	0.557	0.024
y	0.557	8.768	-0.793
z	0.024	-0.793	7.440

<r²>	207.582
(<r²>)^1/2	14.408

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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