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	hartrees
Energy at 0K	-38.596192
Energy at 298.15K	-38.606139
Nuclear repulsion energy	117.881764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3434	3095	58.40
2	A	3361	3029	79.15
3	A	3354	3023	42.19
4	A	3328	3000	52.18
5	A	3323	2995	41.56
6	A	3312	2985	10.37
7	A	3268	2946	36.69
8	A	3262	2941	67.62
9	A	3210	2893	54.57
10	A	3204	2888	71.63
11	A	1872	1688	2.39
12	A	1833	1652	14.99
13	A	1637	1476	12.92
14	A	1627	1467	9.83
15	A	1623	1463	5.51
16	A	1579	1424	5.36
17	A	1574	1418	2.81
18	A	1551	1398	2.91
19	A	1480	1334	4.41
20	A	1443	1301	1.56
21	A	1406	1267	0.80
22	A	1341	1209	2.19
23	A	1237	1115	2.25
24	A	1195	1078	11.82
25	A	1185	1068	2.50
26	A	1140	1028	8.15
27	A	1138	1026	2.65
28	A	1098	990	23.70
29	A	1089	981	60.33
30	A	1040	937	3.31
31	A	990	892	8.12
32	A	949	855	10.21
33	A	806	727	45.20
34	A	662	597	13.79
35	A	608	548	1.72
36	A	564	508	12.61
37	A	422	381	0.32
38	A	304	274	0.10
39	A	223	201	0.30
40	A	125	112	0.20
41	A	113	102	0.26
42	A	41	37	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-2.337	-0.064	-0.737
H2	-3.263	0.468	-0.505
H3	-1.762	0.548	-1.426
H4	-2.616	-0.983	-1.256
C5	-1.579	-0.393	0.542
H6	-2.098	-1.056	1.223
C7	-0.351	0.041	0.913
H8	0.040	-0.308	1.859
C9	0.565	0.988	0.153
H10	0.078	1.383	-0.737
H11	0.773	1.852	0.789
C12	1.905	0.375	-0.250
H13	2.675	1.086	-0.524
C14	2.186	-0.947	-0.309
H15	3.162	-1.292	-0.618
H16	1.458	-1.700	-0.051

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0922	1.0865	1.0918	1.5224	2.2093	2.5838	3.5285	3.2127	2.8157	3.9591	4.2930	5.1466	4.6282	5.6362	4.1893
H2	1.0922		1.7627	1.7575	2.1615	2.5814	3.2663	4.1352	3.9184	3.4719	4.4585	5.1752	5.9695	5.6325	6.6626	5.2143
H3	1.0865	1.7627		1.7607	2.1889	3.1148	2.7782	3.8437	2.8467	2.1354	3.6108	3.8554	4.5596	4.3667	5.3187	4.1610
H4	1.0918	1.7575	1.7607		2.1576	2.5338	3.2984	4.1490	3.9984	3.6226	4.8688	4.8265	5.7274	4.8939	5.8209	4.3080
C5	1.5224	2.1615	2.1889	2.1576		1.0829	1.3538	2.0891	2.5795	2.7447	3.2609	3.6546	4.6274	3.8988	4.9628	3.3583
H6	2.2093	2.5814	3.1148	2.5338	1.0829		2.0853	2.3526	3.5229	3.8107	4.1091	4.4991	5.5146	4.5504	5.5777	3.8311
C7	2.5838	3.2663	2.7782	3.2984	1.3538	2.0853		1.0818	1.5210	2.1693	2.1356	2.5606	3.5086	2.9839	4.0576	2.6889
H8	3.5285	4.1352	3.8437	4.1490	2.0891	2.3526	1.0818		2.2055	3.0980	2.5194	2.8972	3.8155	3.1161	4.1049	2.7554
C9	3.2127	3.9184	2.8467	3.9984	2.5795	3.5229	1.5210	2.2055		1.0883	1.0929	1.5285	2.2179	2.5663	3.5416	2.8402
H10	2.8157	3.4719	2.1354	3.6226	2.7447	3.8107	2.1693	3.0980	1.0883		1.7414	2.1424	2.6218	3.1702	4.0840	3.4463
H11	3.9591	4.4585	3.6108	4.8688	3.2609	4.1091	2.1356	2.5194	1.0929	1.7414		2.1321	2.4347	3.3223	4.1927	3.7142
C12	4.2930	5.1752	3.8554	4.8265	3.6546	4.4991	2.5606	2.8972	1.5285	2.1424	2.1321		1.0824	1.3526	2.1201	2.1325
H13	5.1466	5.9695	4.5596	5.7274	4.6274	5.5146	3.5086	3.8155	2.2179	2.6218	2.4347	1.0824		2.1017	2.4296	3.0769
C14	4.6282	5.6325	4.3667	4.8939	3.8988	4.5504	2.9839	3.1161	2.5663	3.1702	3.3223	1.3526	2.1017		1.0809	1.0791
H15	5.6362	6.6626	5.3187	5.8209	4.9628	5.5777	4.0576	4.1049	3.5416	4.0840	4.1927	2.1201	2.4296	1.0809		1.8423
H16	4.1893	5.2143	4.1610	4.3080	3.3583	3.8311	2.6889	2.7554	2.8402	3.4463	3.7142	2.1325	3.0769	1.0791	1.8423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.951	C1	C5	C7	127.782
H2	C1	H3	108.004	H2	C1	H4	107.158
H2	C1	C5	110.438	H3	C1	H4	107.863
H3	C1	C5	113.010	H4	C1	C5	110.155
C5	C7	H8	117.691	C5	C7	C9	127.506
H6	C5	C7	117.267	C7	C9	H10	111.404
C7	C9	H11	108.461	C7	C9	C12	114.210
H8	C7	C9	114.801	C9	C12	H13	115.245
C9	C12	C14	125.826	H10	C9	H11	105.944
H10	C9	C12	108.745	H11	C9	C12	107.687
C12	C14	H15	120.799	C12	C14	H16	122.148
H13	C12	C14	118.921	H15	C14	H16	117.053

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

using model chemistry: HF/CEP-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	-0.307
2	H	0.108
3	H	0.122
4	H	0.108
5	C	-0.298
6	H	0.195
7	C	-0.173
8	H	0.205
9	C	-0.087
10	H	0.123
11	H	0.075
12	C	-0.198
13	H	0.222
14	C	-0.435
15	H	0.150
16	H	0.191

	x	y	z	Total
	-0.349	0.339	-0.213	0.531
CHELPG
AIM
ESP

	x	y	z
x	11.172	0.265	0.529
y	0.265	9.294	0.043
z	0.529	0.043	6.763

<r²>	176.637
(<r²>)^1/2	13.290

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

using model chemistry: HF/CEP-31G

States and conformations

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