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	hartrees
Energy at 0K	-234.502508
Energy at 298.15K	-234.512277
Nuclear repulsion energy	214.110146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3151	19.32
2	A'	3128	3122	1.67
3	A'	3062	3056	14.48
4	A'	3057	3051	30.59
5	A'	3034	3029	4.11
6	A'	3024	3018	43.91
7	A'	2963	2958	21.95
8	A'	2912	2907	32.95
9	A'	1636	1632	17.19
10	A'	1587	1584	5.22
11	A'	1454	1451	7.66
12	A'	1429	1427	9.51
13	A'	1407	1404	12.50
14	A'	1364	1362	0.75
15	A'	1351	1349	2.18
16	A'	1334	1331	5.28
17	A'	1286	1283	0.75
18	A'	1269	1267	12.46
19	A'	1141	1139	0.54
20	A'	1040	1038	3.30
21	A'	1016	1014	4.72
22	A'	908	906	2.28
23	A'	782	781	7.31
24	A'	700	699	1.77
25	A'	418	417	0.47
26	A'	279	278	1.97
27	A'	184	183	0.24
28	A"	3035	3029	27.48
29	A"	2924	2918	17.53
30	A"	1445	1442	6.55
31	A"	1253	1250	0.53
32	A"	1061	1059	3.76
33	A"	1012	1010	12.51
34	A"	968	966	1.18
35	A"	902	901	42.12
36	A"	807	805	3.32
37	A"	737	736	0.77
38	A"	613	612	26.21
39	A"	374	373	0.09
40	A"	286	286	0.10
41	A"	142	142	0.37
42	A"	76	75	0.41

Atom	x (Å)	y (Å)	z (Å)
H1	-2.078	1.269	0.000
C2	-1.238	0.555	0.000
H3	0.017	2.229	0.000
C4	0.000	1.126	0.000
H5	1.407	-0.579	0.000
C6	1.331	0.514	0.000
H7	3.463	0.752	0.000
H8	2.468	2.336	0.000
C9	2.480	1.237	0.000
H10	-2.396	-0.998	0.876
H11	-2.396	-0.998	-0.876
C12	-1.721	-0.883	0.000
H13	-1.244	-3.008	0.000
H14	-0.059	-2.022	-0.896
H15	-0.059	-2.022	0.896
C16	-0.705	-2.043	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.1022	2.3035	2.0826	3.9443	3.4911	5.5646	4.6687	4.5575	2.4511	2.4511	2.1815	4.3580	3.9637	3.9637	3.5854
C2	1.1022		2.0912	1.3632	2.8777	2.5690	4.7049	4.1110	3.7796	2.1261	2.1261	1.5174	3.5636	2.9726	2.9726	2.6523
H3	2.3035	2.0912		1.1024	3.1328	2.1603	3.7492	2.4533	2.6551	4.1226	4.1226	3.5640	5.3863	4.3449	4.3449	4.3319
C4	2.0826	1.3632	1.1024		2.2106	1.4649	3.4830	2.7481	2.4822	3.3195	3.3195	2.6458	4.3176	3.2742	3.2742	3.2466
H5	3.9443	2.8777	3.1328	2.2106		1.0953	2.4493	3.1017	2.1093	3.9248	3.9248	3.1430	3.5956	2.2443	2.2443	2.5696
C6	3.4911	2.5690	2.1603	1.4649	1.0953		2.1454	2.1475	1.3577	4.1158	4.1158	3.3566	4.3627	3.0278	3.0278	3.2681
H7	5.5646	4.7049	3.7492	3.4830	2.4493	2.1454		1.8704	1.0963	6.1770	6.1770	5.4361	6.0245	4.5726	4.5726	5.0183
H8	4.6687	4.1110	2.4533	2.7481	3.1017	2.1475	1.8704		1.0987	5.9609	5.9609	5.2828	6.5064	5.1168	5.1168	5.4071
C9	4.5575	3.7796	2.6551	2.4822	2.1093	1.3577	1.0963	1.0987		5.4344	5.4344	4.7058	5.6470	4.2279	4.2279	4.5717
H10	2.4511	2.1261	4.1226	3.3195	3.9248	4.1158	6.1770	5.9609	5.4344		1.7526	1.1117	2.4774	3.1066	2.5513	2.1725
H11	2.4511	2.1261	4.1226	3.3195	3.9248	4.1158	6.1770	5.9609	5.4344	1.7526		1.1117	2.4774	2.5513	3.1066	2.1725
C12	2.1815	1.5174	3.5640	2.6458	3.1430	3.3566	5.4361	5.2828	4.7058	1.1117	1.1117		2.1783	2.2053	2.2053	1.5423
H13	4.3580	3.5636	5.3863	4.3176	3.5956	4.3627	6.0245	6.5064	5.6470	2.4774	2.4774	2.1783		1.7828	1.7828	1.1057
H14	3.9637	2.9726	4.3449	3.2742	2.2443	3.0278	4.5726	5.1168	4.2279	3.1066	2.5513	2.2053	1.7828		1.7928	1.1048
H15	3.9637	2.9726	4.3449	3.2742	2.2443	3.0278	4.5726	5.1168	4.2279	2.5513	3.1066	2.2053	1.7828	1.7928		1.1048
C16	3.5854	2.6523	4.3319	3.2466	2.5696	3.2681	5.0183	5.4071	4.5717	2.1725	2.1725	1.5423	1.1057	1.1048	1.1048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.869	H1	C2	C12	111.790
C2	C4	H3	115.624	C2	C4	C6	130.527
C2	C12	H10	106.921	C2	C12	H11	106.921
C2	C12	C16	120.187	H3	C4	C6	113.849
C4	C2	C12	133.341	C4	C6	H5	118.698
C4	C6	C9	123.093	H5	C6	C9	118.208
C6	C9	H7	121.554	C6	C9	H8	121.560
H7	C9	H8	116.886	H10	C12	H11	104.045
H10	C12	C16	108.802	H11	C12	C16	108.802
C12	C16	H13	109.594	C12	C16	H14	111.778
C12	C16	H15	111.778	H13	C16	H14	107.522
H13	C16	H15	107.522	H14	C16	H15	108.466

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.964
2	C	0.461
3	H	-0.996
4	C	1.605
5	H	-1.424
6	C	1.555
7	H	-0.748
8	H	-0.768
9	C	0.963
10	H	-0.314
11	H	-0.314
12	C	0.549
13	H	-0.609
14	H	-0.132
15	H	-0.132
16	C	1.270

	x	y	z	Total
	-0.645	-0.557	0.000	0.853
CHELPG
AIM
ESP

	x	y	z
x	17.922	2.823	0.000
y	2.823	12.660	0.000
z	0.000	0.000	8.668

<r²>	224.673
(<r²>)^1/2	14.989

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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