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	hartrees
Energy at 0K	-234.717777
Energy at 298.15K	-234.727652
HF Energy	-234.717777
Nuclear repulsion energy	216.682960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3116	19.39
2	A'	3187	3086	2.13
3	A'	3128	3029	15.50
4	A'	3124	3025	29.68
5	A'	3099	3001	4.48
6	A'	3089	2991	44.73
7	A'	3029	2933	22.06
8	A'	2983	2889	29.98
9	A'	1702	1648	14.36
10	A'	1648	1596	3.02
11	A'	1523	1474	5.88
12	A'	1481	1434	6.94
13	A'	1474	1427	15.15
14	A'	1422	1377	1.72
15	A'	1405	1360	1.05
16	A'	1390	1345	6.90
17	A'	1325	1283	0.49
18	A'	1301	1260	10.23
19	A'	1177	1140	0.53
20	A'	1072	1038	3.30
21	A'	1045	1011	4.12
22	A'	931	902	2.54
23	A'	804	779	6.11
24	A'	714	691	1.97
25	A'	417	404	0.49
26	A'	274	265	2.23
27	A'	181	175	0.31
28	A"	3100	3002	29.83
29	A"	2996	2901	17.71
30	A"	1515	1467	6.19
31	A"	1304	1262	0.50
32	A"	1103	1068	4.18
33	A"	1051	1017	12.39
34	A"	1000	968	1.86
35	A"	932	902	41.33
36	A"	834	808	3.59
37	A"	762	738	0.68
38	A"	629	609	25.21
39	A"	387	375	0.05
40	A"	297	288	0.05
41	A"	127	123	0.31
42	A"	79	76	0.35

Atom	x (Å)	y (Å)	z (Å)
H1	-2.054	1.274	0.000
C2	-1.225	0.568	0.000
H3	0.043	2.204	0.000
C4	0.000	1.117	0.000
H5	1.364	-0.598	0.000
C6	1.313	0.484	0.000
H7	3.420	0.699	0.000
H8	2.453	2.271	0.000
C9	2.452	1.186	0.000
H10	-2.369	-0.969	0.869
H11	-2.369	-0.969	-0.869
C12	-1.708	-0.857	0.000
H13	-1.219	-2.957	0.000
H14	-0.055	-1.973	-0.885
H15	-0.055	-1.973	0.885
C16	-0.693	-1.999	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0886	2.2943	2.0598	3.8967	3.4588	5.5044	4.6156	4.5071	2.4256	2.4256	2.1588	4.3123	3.9143	3.9143	3.5451
C2	1.0886		2.0700	1.3422	2.8393	2.5397	4.6471	4.0527	3.7287	2.1039	2.1039	1.5051	3.5252	2.9344	2.9344	2.6223
H3	2.2943	2.0700		1.0881	3.0978	2.1388	3.6974	2.4105	2.6158	4.0797	4.0797	3.5271	5.3135	4.2713	4.2713	4.2679
C4	2.0598	1.3422	1.0881		2.1912	1.4582	3.4458	2.7106	2.4533	3.2740	3.2740	2.6107	4.2526	3.2149	3.2149	3.1928
H5	3.8967	2.8393	3.0978	2.1912		1.0826	2.4313	3.0682	2.0891	3.8509	3.8509	3.0831	3.4983	2.1653	2.1653	2.4891
C6	3.4588	2.5397	2.1388	1.4582	1.0826		2.1179	2.1194	1.3377	4.0530	4.0530	3.3058	4.2722	2.9482	2.9482	3.1925
H7	5.5044	4.6471	3.6974	3.4458	2.4313	2.1179		1.8455	1.0833	6.0875	6.0875	5.3596	5.9070	4.4725	4.4725	4.9196
H8	4.6156	4.0527	2.4105	2.7106	3.0682	2.1194	1.8455		1.0853	5.8738	5.8738	5.2056	6.3884	5.0082	5.0082	5.3038
C9	4.5071	3.7287	2.6158	2.4533	2.0891	1.3377	1.0833	1.0853		5.3520	5.3520	4.6349	5.5353	4.1287	4.1287	4.4762
H10	2.4256	2.1039	4.0797	3.2740	3.8509	4.0530	6.0875	5.8738	5.3520		1.7371	1.0972	2.4556	3.0726	2.5229	2.1511
H11	2.4256	2.1039	4.0797	3.2740	3.8509	4.0530	6.0875	5.8738	5.3520	1.7371		1.0972	2.4556	2.5229	3.0726	2.1511
C12	2.1588	1.5051	3.5271	2.6107	3.0831	3.3058	5.3596	5.2056	4.6349	1.0972	1.0972		2.1560	2.1823	2.1823	1.5284
H13	4.3123	3.5252	5.3135	4.2526	3.4983	4.2722	5.9070	6.3884	5.5353	2.4556	2.4556	2.1560		1.7628	1.7628	1.0925
H14	3.9143	2.9344	4.2713	3.2149	2.1653	2.9482	4.4725	5.0082	4.1287	3.0726	2.5229	2.1823	1.7628		1.7707	1.0916
H15	3.9143	2.9344	4.2713	3.2149	2.1653	2.9482	4.4725	5.0082	4.1287	2.5229	3.0726	2.1823	1.7628	1.7707		1.0916
C16	3.5451	2.6223	4.2679	3.1928	2.4891	3.1925	4.9196	5.3038	4.4762	2.1511	2.1511	1.5284	1.0925	1.0916	1.0916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.459	H1	C2	C12	111.671
C2	C4	H3	116.413	C2	C4	C6	130.116
C2	C12	H10	106.850	C2	C12	H11	106.850
C2	C12	C16	119.637	H3	C4	C6	113.471
C4	C2	C12	132.870	C4	C6	H5	118.421
C4	C6	C9	122.615	H5	C6	C9	118.964
C6	C9	H7	121.695	C6	C9	H8	121.663
H7	C9	H8	116.643	H10	C12	H11	104.671
H10	C12	C16	108.917	H11	C12	C16	108.917
C12	C16	H13	109.571	C12	C16	H14	111.720
C12	C16	H15	111.720	H13	C16	H14	107.628
H13	C16	H15	107.628	H14	C16	H15	108.405

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

using model chemistry: TPSSh/cc-pVTZ

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	0.084
2	C	-0.131
3	H	0.080
4	C	-0.076
5	H	0.097
6	C	-0.059
7	H	0.093
8	H	0.083
9	C	-0.238
10	H	0.070
11	H	0.070
12	C	-0.064
13	H	0.071
14	H	0.076
15	H	0.076
16	C	-0.232

	x	y	z	Total
	-0.575	-0.509	0.000	0.768
CHELPG
AIM
ESP

	x	y	z
x	16.209	2.692	0.000
y	2.692	11.394	0.000
z	0.000	0.000	6.960

<r²>	218.814
(<r²>)^1/2	14.792

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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