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	hartrees
Energy at 0K	-230.176258
Energy at 298.15K	-230.185959
Nuclear repulsion energy	217.758951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3113	0.08
2	A	3766	3075	0.66
3	A	3725	3041	0.75
4	A	3713	3032	2.28
5	A	3704	3024	2.49
6	A	3701	3022	0.12
7	A	3686	3009	22.52
8	A	3654	2984	28.15
9	A	3592	2933	2.28
10	A	3564	2910	1.81
11	A	2106	1719	0.96
12	A	2073	1692	4.82
13	A	1833	1497	1.61
14	A	1823	1488	2.16
15	A	1817	1484	1.55
16	A	1741	1422	0.98
17	A	1716	1401	0.77
18	A	1693	1382	5.83
19	A	1610	1314	24.37
20	A	1545	1261	6.00
21	A	1502	1227	0.56
22	A	1446	1181	0.46
23	A	1323	1080	0.79
24	A	1279	1044	0.02
25	A	1267	1035	3.33
26	A	1248	1019	2.70
27	A	1224	1000	0.09
28	A	1173	957	2.37
29	A	1158	945	14.57
30	A	1128	921	0.20
31	A	1076	879	2.14
32	A	1024	836	1.54
33	A	859	701	9.65
34	A	694	566	2.23
35	A	640	523	0.65
36	A	612	500	6.31
37	A	458	374	0.15
38	A	319	260	0.02
39	A	229	187	0.08
40	A	106	87	0.03
41	A	99	81	0.06
42	A	37	30	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-2.259	-0.294	-0.758
H2	-3.213	0.230	-0.716
H3	-1.664	0.145	-1.550
H4	-2.467	-1.328	-1.023
C5	-1.562	-0.229	0.591
H6	-2.119	-0.694	1.397
C7	-0.398	0.310	0.873
H8	-0.044	0.260	1.896
C9	0.553	1.022	-0.080
H10	0.060	1.246	-1.024
H11	0.831	1.983	0.357
C12	1.840	0.247	-0.374
H13	2.580	0.812	-0.933
C14	2.095	-0.988	-0.027
H15	3.030	-1.468	-0.279
H16	1.389	-1.592	0.526

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0881	1.0836	1.0879	1.5204	2.1968	2.5471	3.5016	3.1788	2.7969	3.9973	4.1532	4.9668	4.4699	5.4397	4.0801
H2	1.0881		1.7608	1.7544	2.1551	2.5523	3.2327	4.1069	3.9007	3.4408	4.5361	5.0645	5.8253	5.4890	6.4842	5.1027
H3	1.0836	1.7608		1.7588	2.1762	3.0982	2.7386	3.8099	2.8016	2.1123	3.6389	3.6981	4.3399	4.2116	5.1239	4.0805
H4	1.0879	1.7544	1.7588		2.1520	2.5257	3.2486	4.1123	3.9415	3.6072	4.8728	4.6316	5.4820	4.6814	5.5487	4.1634
C5	1.5204	2.1551	2.1762	2.1520		1.0848	1.3127	2.0607	2.5476	2.7232	3.2671	3.5682	4.5338	3.7854	4.8351	3.2511
H6	2.1968	2.5523	3.0982	2.5257	1.0848		2.0601	2.3381	3.5029	3.7917	4.1173	4.4386	5.4567	4.4581	5.4707	3.7251
C7	2.5471	3.2327	2.7386	3.2486	1.3127	2.0601		1.0842	1.5235	2.1644	2.1395	2.5632	3.5185	2.9514	4.0302	2.6332
H8	3.5016	4.1069	3.8099	4.1123	2.0607	2.3381	1.0842		2.2004	3.0839	2.4705	2.9498	3.8970	3.1347	4.1428	2.7128
C9	3.1788	3.9007	2.8016	3.9415	2.5476	3.5029	1.5235	2.2004		1.0885	1.0915	1.5311	2.2084	2.5342	3.5178	2.8109
H10	2.7969	3.4408	2.1123	3.6072	2.7232	3.7917	2.1644	3.0839	1.0885		1.7452	2.1423	2.5580	3.1822	4.0913	3.4960
H11	3.9973	4.5361	3.6389	4.8728	3.2671	4.1173	2.1395	2.4705	1.0915	1.7452		2.1376	2.4686	3.2520	4.1415	3.6228
C12	4.1532	5.0645	3.6981	4.6316	3.5682	4.4386	2.5632	2.9498	1.5311	2.1423	2.1376		1.0853	1.3079	2.0891	2.0963
H13	4.9668	5.8253	4.3399	5.4820	4.5338	5.4567	3.5185	3.8970	2.2084	2.5580	2.4686	1.0853		2.0727	2.4138	3.0534
C14	4.4699	5.4890	4.2116	4.6814	3.7854	4.4581	2.9514	3.1347	2.5342	3.1822	3.2520	1.3079	2.0727		1.0809	1.0807
H15	5.4397	6.4842	5.1239	5.5487	4.8351	5.4707	4.0302	4.1428	3.5178	4.0913	4.1415	2.0891	2.4138	1.0809		1.8321
H16	4.0801	5.1027	4.0805	4.1634	3.2511	3.7251	2.6332	2.7128	2.8109	3.4960	3.6228	2.0963	3.0534	1.0807	1.8321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	113.918	C1	C5	C7	127.918
H2	C1	H3	108.345	H2	C1	H4	107.466
H2	C1	C5	110.317	H3	C1	H4	108.186
H3	C1	C5	112.289	H4	C1	C5	110.086
C5	C7	H8	118.264	C5	C7	C9	127.703
H6	C5	C7	118.164	C7	C9	H10	110.823
C7	C9	H11	108.678	C7	C9	C12	114.098
H8	C7	C9	114.033	C9	C12	H13	114.053
C9	C12	C14	126.226	H10	C9	H11	106.363
H10	C9	C12	108.547	H11	C9	C12	108.014
C12	C14	H15	121.684	C12	C14	H16	122.425
H13	C12	C14	119.719	H15	C14	H16	115.891

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

using model chemistry: HF/STO-3G

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	-0.187
2	H	0.065
3	H	0.065
4	H	0.066
5	C	-0.058
6	H	0.054
7	C	-0.062
8	H	0.055
9	C	-0.113
10	H	0.065
11	H	0.064
12	C	-0.049
13	H	0.056
14	C	-0.143
15	H	0.060
16	H	0.062

	x	y	z	Total
	-0.181	0.203	-0.146	0.308
CHELPG
AIM
ESP

	x	y	z
x	6.450	0.463	0.151
y	0.463	5.043	-0.573
z	0.151	-0.573	3.754

<r²>	209.239
(<r²>)^1/2	14.465

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

using model chemistry: HF/STO-3G

States and conformations

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