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	hartrees
Energy at 0K	-234.311935
Energy at 298.15K	-234.321834
HF Energy	-234.056213
Nuclear repulsion energy	216.231382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3115	22.14
2	A'	3257	3092	1.66
3	A'	3190	3028	9.57
4	A'	3177	3016	36.88
5	A'	3154	2994	1.55
6	A'	3154	2994	44.26
7	A'	3086	2929	18.89
8	A'	3042	2887	31.65
9	A'	1741	1653	8.02
10	A'	1678	1593	1.01
11	A'	1564	1484	6.45
12	A'	1525	1447	3.10
13	A'	1509	1432	12.90
14	A'	1462	1388	2.62
15	A'	1432	1359	0.17
16	A'	1428	1355	9.70
17	A'	1352	1283	0.44
18	A'	1334	1267	7.77
19	A'	1200	1139	0.46
20	A'	1099	1043	3.90
21	A'	1070	1015	2.69
22	A'	951	903	2.21
23	A'	824	782	3.63
24	A'	726	689	1.96
25	A'	428	406	0.47
26	A'	283	268	2.20
27	A'	197	187	0.36
28	A"	3168	3007	28.73
29	A"	3065	2909	21.60
30	A"	1555	1476	5.59
31	A"	1334	1266	0.23
32	A"	1133	1075	2.98
33	A"	1049	996	11.43
34	A"	997	946	2.70
35	A"	923	877	40.23
36	A"	847	804	2.26
37	A"	774	735	2.85
38	A"	634	602	22.59
39	A"	394	374	0.01
40	A"	309	294	0.01
41	A"	116	110	0.14
42	A"	76	72	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-1.836	-1.638	0.000
C2	-0.994	-1.075	0.000
H3	-2.025	0.684	0.000
C4	-1.103	0.259	0.000
H5	0.920	0.580	0.000
C6	0.000	1.047	0.000
H7	0.733	2.957	0.000
H8	-1.007	2.827	0.000
C9	-0.099	2.382	0.000
H10	0.374	-2.373	0.886
H11	0.374	-2.373	-0.886
C12	0.296	-1.742	0.000
H13	2.409	-1.257	0.000
H14	1.387	-0.119	-0.892
H15	1.387	-0.119	0.892
C16	1.447	-0.732	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0130	2.3299	2.0338	3.5377	3.2533	5.2648	4.5412	4.3797	2.4923	2.4923	2.1352	4.2623	3.6738	3.6738	3.4063
C2	1.0130		2.0392	1.3386	2.5302	2.3438	4.3866	3.9019	3.5714	2.0838	2.0838	1.4526	3.4079	2.7171	2.7171	2.4655
H3	2.3299	2.0392		1.0154	2.9469	2.0577	3.5743	2.3722	2.5681	3.9861	3.9861	3.3580	4.8403	3.6175	3.6175	3.7502
C4	2.0338	1.3386	1.0154		2.0482	1.3560	3.2637	2.5695	2.3487	3.1458	3.1458	2.4419	3.8252	2.6723	2.6723	2.7362
H5	3.5377	2.5302	2.9469	2.0482		1.0317	2.3846	2.9598	2.0701	3.1309	3.1309	2.4040	2.3643	1.2258	1.2258	1.4139
C6	3.2533	2.3438	2.0577	1.3560	1.0317		2.0456	2.0445	1.3384	3.5531	3.5531	2.8050	3.3332	2.0198	2.0198	2.2935
H7	5.2648	4.3866	3.5743	3.2637	2.3846	2.0456		1.7450	1.0112	5.4152	5.4152	4.7193	4.5346	3.2685	3.2685	3.7575
H8	4.5412	3.9019	2.3722	2.5695	2.9598	2.0445	1.7450		1.0113	5.4525	5.4525	4.7509	5.3236	3.8990	3.8990	4.3229
C9	4.3797	3.5714	2.5681	2.3487	2.0701	1.3384	1.0112	1.0113		4.8601	4.8601	4.1430	4.4190	3.0425	3.0425	3.4767
H10	2.4923	2.0838	3.9861	3.1458	3.1309	3.5531	5.4152	5.4525	4.8601		1.7725	1.0908	2.4844	3.0452	2.4718	2.1518
H11	2.4923	2.0838	3.9861	3.1458	3.1309	3.5531	5.4152	5.4525	4.8601	1.7725		1.0908	2.4844	2.4718	3.0452	2.1518
C12	2.1352	1.4526	3.3580	2.4419	2.4040	2.8050	4.7193	4.7509	4.1430	1.0908	1.0908		2.1676	2.1500	2.1500	1.5313
H13	4.2623	3.4079	4.8403	3.8252	2.3643	3.3332	4.5346	5.3236	4.4190	2.4844	2.4844	2.1676		1.7707	1.7707	1.0954
H14	3.6738	2.7171	3.6175	2.6723	1.2258	2.0198	3.2685	3.8990	3.0425	3.0452	2.4718	2.1500	1.7707		1.7848	1.0846
H15	3.6738	2.7171	3.6175	2.6723	1.2258	2.0198	3.2685	3.8990	3.0425	2.4718	3.0452	2.1500	1.7707	1.7848		1.0846
C16	3.4063	2.4655	3.7502	2.7362	1.4139	2.2935	3.7575	4.3229	3.4767	2.1518	2.1518	1.5313	1.0954	1.0846	1.0846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	119.090	H1	C2	C12	118.912
C2	C4	H3	119.423	C2	C4	C6	120.876
C2	C12	H10	109.204	C2	C12	H11	109.204
C2	C12	C16	111.404	H3	C4	C6	119.701
C4	C2	C12	121.998	C4	C6	H5	117.504
C4	C6	C9	121.316	H5	C6	C9	121.180
C6	C9	H7	120.419	C6	C9	H8	120.312
H7	C9	H8	119.269	H10	C12	H11	108.686
H10	C12	C16	109.149	H11	C12	C16	109.149
C12	C16	H13	110.114	C12	C16	H14	109.360
C12	C16	H15	109.360	H13	C16	H14	108.632
H13	C16	H15	108.632	H14	C16	H15	110.730

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: B2PLYP/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	H	0.144
2	C	-0.144
3	H	0.144
4	C	-0.159
5	H	0.157
6	C	-0.088
7	H	0.157
8	H	0.155
9	C	-0.383
10	H	0.159
11	H	0.159
12	C	-0.307
13	H	0.155
14	H	0.162
15	H	0.162
16	C	-0.474

	x	y	z
x	14.343	2.506	0.000
y	2.506	9.868	0.000
z	0.000	0.000	5.131

<r²>	219.500
(<r²>)^1/2	14.816

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)