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	hartrees
Energy at 0K	-234.417742
Energy at 298.15K	-234.427446
HF Energy	-234.417742
Nuclear repulsion energy	218.425970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3113	12.80
2	A	3163	3040	31.29
3	A	3155	3032	10.27
4	A	3143	3021	20.54
5	A	3142	3020	13.02
6	A	3130	3008	2.63
7	A	3087	2967	14.72
8	A	3061	2942	12.97
9	A	3038	2920	22.22
10	A	3015	2898	21.48
11	A	1749	1681	2.93
12	A	1721	1654	17.97
13	A	1486	1428	9.35
14	A	1474	1417	5.27
15	A	1464	1407	8.22
16	A	1444	1388	8.69
17	A	1433	1377	7.96
18	A	1397	1343	2.63
19	A	1340	1288	2.75
20	A	1325	1273	0.83
21	A	1291	1241	0.48
22	A	1225	1178	2.13
23	A	1134	1090	3.33
24	A	1090	1047	9.08
25	A	1063	1022	1.30
26	A	1042	1001	11.54
27	A	1020	981	0.59
28	A	1005	966	1.98
29	A	972	934	18.56
30	A	951	914	25.69
31	A	930	894	5.20
32	A	889	854	4.31
33	A	734	705	29.52
34	A	606	583	7.59
35	A	570	547	2.01
36	A	526	505	13.71
37	A	402	386	0.36
38	A	289	278	0.02
39	A	209	201	0.13
40	A	145	139	0.25
41	A	135	130	0.17
42	A	41	40	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.323	-0.235	-0.624
H2	3.263	-0.512	-0.144
H3	1.804	-1.145	-0.901
H4	2.555	0.318	-1.536
C5	1.530	0.596	0.270
H6	1.960	1.475	0.575
C7	0.296	0.334	0.740
H8	-0.113	1.032	1.365
C9	-0.513	-0.843	0.453
H10	0.019	-1.521	-0.204
H11	-0.724	-1.360	1.393
C12	-1.787	-0.506	-0.183
H13	-2.435	-1.267	-0.413
C14	-2.142	0.743	-0.479
H15	-3.046	0.925	-0.925
H16	-1.522	1.525	-0.269

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0904	1.0832	1.0922	1.4559	2.1204	2.5089	3.3911	3.0946	2.6720	3.8237	4.1429	4.8731	4.5742	5.5021	4.2442
H2	1.0904		1.7610	1.7687	2.0981	2.4831	3.2096	4.0078	3.8376	3.3977	4.3565	5.0501	5.7536	5.5594	6.5179	5.2021
H3	1.0832	1.7610		1.7628	2.1157	3.0113	2.6747	3.6811	2.7012	1.9532	3.4211	3.7175	4.2685	4.3951	5.2736	4.3117
H4	1.0922	1.7687	1.7628		2.0956	2.4800	3.2068	4.0057	3.8369	3.4044	4.7066	4.6222	5.3545	4.8336	5.6673	4.4366
C5	1.4559	2.0981	2.1157	2.0956		1.0254	1.3461	2.0222	2.5057	2.6434	3.1884	3.5245	4.4332	3.7513	4.7417	3.2359
H6	2.1204	2.4831	3.0113	2.4800	1.0254		2.0245	2.2623	3.3921	3.6538	3.9888	4.3057	5.2730	4.2984	5.2552	3.5830
C7	2.5089	3.2096	2.6747	3.2068	1.3461	2.0245		1.0226	1.4568	2.0992	2.0825	2.4279	3.3682	2.7565	3.7804	2.3962
H8	3.3911	4.0078	3.6811	4.0057	2.0222	2.2623	1.0226		2.1231	2.9992	2.4691	2.7499	3.7191	2.7569	3.7225	2.2128
C9	3.0946	3.8376	2.7012	3.8369	2.5057	3.3921	1.4568	2.1231		1.0836	1.0936	1.4631	2.1495	2.4576	3.3826	2.6737
H10	2.6720	3.3977	1.9532	3.4044	2.6434	3.6538	2.0992	2.9992	1.0836		1.7689	2.0716	2.4755	3.1422	3.9872	3.4143
H11	3.8237	4.3565	3.4211	4.7066	3.1884	3.9888	2.0825	2.4691	1.0936	1.7689		2.0845	2.4896	3.1534	3.9989	3.4246
C12	4.1429	5.0501	3.7175	4.6222	3.5245	4.3057	2.4279	2.7499	1.4631	2.0716	2.0845		1.0250	1.3321	2.0455	2.0504
H13	4.8731	5.7536	4.2685	5.3545	4.4332	5.2730	3.3682	3.7191	2.1495	2.4755	2.4896	1.0250		2.0320	2.3321	2.9408
C14	4.5742	5.5594	4.3951	4.8336	3.7513	4.2984	2.7565	2.7569	2.4576	3.1422	3.1534	1.3321	2.0320		1.0242	1.0203
H15	5.5021	6.5179	5.2736	5.6673	4.7417	5.2552	3.7804	3.7225	3.3826	3.9872	3.9989	2.0455	2.3321	1.0242		1.7650
H16	4.2442	5.2021	4.3117	4.4366	3.2359	3.5830	2.3962	2.2128	2.6737	3.4143	3.4246	2.0504	2.9408	1.0203	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.347	C1	C5	C7	127.072
H2	C1	H3	108.224	H2	C1	H4	108.256
H2	C1	C5	110.137	H3	C1	H4	108.255
H3	C1	C5	112.035	H4	C1	C5	109.832
C5	C7	H8	116.571	C5	C7	C9	126.711
H6	C5	C7	116.581	C7	C9	H10	110.592
C7	C9	H11	108.648	C7	C9	C12	112.510
H8	C7	C9	116.718	C9	C12	H13	118.456
C9	C12	C14	123.031	H10	C9	H11	108.678
H10	C9	C12	107.948	H11	C9	C12	108.375
C12	C14	H15	119.908	C12	C14	H16	120.716
H13	C12	C14	118.513	H15	C14	H16	119.376

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

using model chemistry: HSEh1PBE/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	C	-0.272
2	H	0.103
3	H	0.094
4	H	0.103
5	C	-0.125
6	H	0.114
7	C	-0.175
8	H	0.129
9	C	-0.114
10	H	0.093
11	H	0.100
12	C	-0.114
13	H	0.118
14	C	-0.284
15	H	0.117
16	H	0.112

	x	y	z	Total
	0.382	-0.354	-0.191	0.555
CHELPG
AIM
ESP

	x	y	z
x	12.933	0.189	-0.339
y	0.189	10.265	0.181
z	-0.339	0.181	8.513

<r²>	210.807
(<r²>)^1/2	14.519

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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