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	hartrees
Energy at 0K	-233.930737
Energy at 298.15K	-233.940382
HF Energy	-233.006235
Nuclear repulsion energy	218.878564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	3111	15.77
2	A	3254	3032	34.79
3	A	3252	3030	16.32
4	A	3236	3015	30.33
5	A	3235	3013	9.10
6	A	3225	3004	1.80
7	A	3188	2970	18.03
8	A	3159	2943	14.94
9	A	3124	2910	22.51
10	A	3115	2902	27.44
11	A	1783	1661	3.21
12	A	1754	1634	12.36
13	A	1554	1448	9.47
14	A	1538	1433	1.01
15	A	1532	1427	8.92
16	A	1497	1395	3.09
17	A	1488	1386	5.77
18	A	1455	1355	2.39
19	A	1393	1298	4.51
20	A	1361	1268	1.30
21	A	1326	1235	0.61
22	A	1258	1172	2.08
23	A	1158	1079	2.36
24	A	1122	1046	7.79
25	A	1090	1016	3.27
26	A	1047	976	19.85
27	A	1031	961	1.64
28	A	1010	941	0.41
29	A	993	925	2.93
30	A	948	883	4.32
31	A	941	876	38.55
32	A	897	836	3.78
33	A	749	698	34.73
34	A	617	575	6.54
35	A	563	524	2.16
36	A	538	502	12.76
37	A	394	367	0.31
38	A	306	285	0.02
39	A	214	199	0.14
40	A	127	118	0.03
41	A	106	99	0.32
42	A	28	26	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.277	-0.176	-0.768
H2	-3.224	0.349	-0.640
H3	-1.685	0.366	-1.500
H4	-2.506	-1.158	-1.181
C5	-1.571	-0.318	0.551
H6	-2.110	-0.891	1.297
C7	-0.373	0.174	0.893
H8	-0.001	-0.039	1.889
C9	0.544	1.008	0.042
H10	0.044	1.329	-0.873
H11	0.787	1.925	0.585
C12	1.838	0.322	-0.328
H13	2.585	0.965	-0.780
C14	2.113	-0.976	-0.159
H15	3.064	-1.389	-0.461
H16	1.401	-1.661	0.280

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0901	1.0866	1.0898	1.5026	2.1918	2.5508	3.5014	3.1642	2.7676	3.9535	4.1681	4.9934	4.5030	5.4851	4.1026
H2	1.0901		1.7631	1.7545	2.1439	2.5561	3.2419	4.1154	3.8852	3.4193	4.4801	5.0715	5.8425	5.5193	6.5257	5.1261
H3	1.0866	1.7631		1.7604	2.1653	3.0964	2.7362	3.8065	2.7851	2.0756	3.5900	3.7130	4.3708	4.2447	5.1678	4.0988
H4	1.0898	1.7545	1.7604		2.1397	2.5234	3.2598	4.1176	3.9353	3.5749	4.8443	4.6677	5.5301	4.7336	5.6208	4.2015
C5	1.5026	2.1439	2.1653	2.1397		1.0844	1.3398	2.0820	2.5474	2.7105	3.2547	3.5780	4.5482	3.8085	4.8631	3.2725
H6	2.1918	2.5561	3.0964	2.5234	1.0844		2.0775	2.3506	3.4963	3.7784	4.1027	4.4381	5.4588	4.4672	5.4867	3.7354
C7	2.5508	3.2419	2.7362	3.2598	1.3398	2.0775		1.0845	1.5032	2.1507	2.1227	2.5298	3.4887	2.9340	4.0109	2.6250
H8	3.5014	4.1154	3.8065	4.1176	2.0820	2.3506	1.0845		2.1920	3.0826	2.4857	2.9030	3.8495	3.0893	4.0916	2.6811
C9	3.1642	3.8852	2.7851	3.9353	2.5474	3.4963	1.5032	2.1920		1.0909	1.0936	1.5105	2.2003	2.5369	3.5136	2.8129
H10	2.7676	3.4193	2.0756	3.5749	2.7105	3.7784	2.1507	3.0826	1.0909		1.7418	2.1282	2.5680	3.1779	4.0832	3.4797
H11	3.9535	4.4801	3.5900	4.8443	3.2547	4.1027	2.1227	2.4857	1.0936	1.7418		2.1232	2.4526	3.2754	4.1546	3.6510
C12	4.1681	5.0715	3.7130	4.6677	3.5780	4.4381	2.5298	2.9030	1.5105	2.1282	2.1232		1.0845	1.3373	2.1087	2.1193
H13	4.9934	5.8425	4.3708	5.5301	4.5482	5.4588	3.4887	3.8495	2.2003	2.5680	2.4526	1.0845		2.0922	2.4237	3.0695
C14	4.5030	5.5193	4.2447	4.7336	3.8085	4.4672	2.9340	3.0893	2.5369	3.1779	3.2754	1.3373	2.0922		1.0799	1.0808
H15	5.4851	6.5257	5.1678	5.6208	4.8631	5.4867	4.0109	4.0916	3.5136	4.0832	4.1546	2.1087	2.4237	1.0799		1.8405
H16	4.1026	5.1261	4.0988	4.2015	3.2725	3.7354	2.6250	2.6811	2.8129	3.4797	3.6510	2.1193	3.0695	1.0808	1.8405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.872	C1	C5	C7	127.551
H2	C1	H3	108.191	H2	C1	H4	107.185
H2	C1	C5	110.557	H3	C1	H4	107.972
H3	C1	C5	112.513	H4	C1	C5	110.234
C5	C7	H8	117.980	C5	C7	C9	127.190
H6	C5	C7	117.577	C7	C9	H10	111.012
C7	C9	H11	108.631	C7	C9	C12	114.166
H8	C7	C9	114.830	C9	C12	H13	114.982
C9	C12	C14	125.856	H10	C9	H11	105.756
H10	C9	C12	108.723	H11	C9	C12	108.180
C12	C14	H15	121.109	C12	C14	H16	122.075
H13	C12	C14	119.156	H15	C14	H16	116.817

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

using model chemistry: MP3=FULL/6-31+G**

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

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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