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	hartrees
Energy at 0K	-234.314375
Energy at 298.15K	-234.324037
HF Energy	-234.314375
Nuclear repulsion energy	217.234049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	3109	16.08
2	A	3190	3031	10.56
3	A	3188	3030	37.28
4	A	3171	3013	40.50
5	A	3170	3013	1.21
6	A	3159	3002	1.41
7	A	3117	2962	18.15
8	A	3089	2935	17.92
9	A	3061	2909	23.24
10	A	3032	2882	25.49
11	A	1776	1688	2.02
12	A	1750	1663	14.86
13	A	1520	1444	8.90
14	A	1508	1433	6.87
15	A	1497	1423	5.85
16	A	1465	1392	5.98
17	A	1456	1384	5.55
18	A	1425	1355	2.95
19	A	1358	1291	5.21
20	A	1339	1272	1.08
21	A	1308	1243	0.53
22	A	1241	1180	2.22
23	A	1149	1092	2.40
24	A	1099	1044	10.26
25	A	1073	1020	0.36
26	A	1046	994	12.31
27	A	1023	972	0.47
28	A	1016	965	1.77
29	A	978	929	8.33
30	A	945	898	31.32
31	A	940	893	7.44
32	A	899	854	4.03
33	A	737	701	28.38
34	A	601	572	7.00
35	A	573	545	3.08
36	A	526	500	12.87
37	A	401	381	0.37
38	A	291	276	0.02
39	A	211	201	0.07
40	A	145	138	0.16
41	A	129	123	0.29
42	A	45	43	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.343	0.092	-0.734
H2	-3.301	0.506	-0.393
H3	-1.797	0.888	-1.247
H4	-2.583	-0.680	-1.477
C5	-1.580	-0.497	0.409
H6	-2.092	-1.304	0.936
C7	-0.366	-0.155	0.850
H8	0.041	-0.709	1.697
C9	0.533	0.921	0.319
H10	0.032	1.512	-0.459
H11	0.741	1.638	1.129
C12	1.852	0.431	-0.216
H13	2.573	1.214	-0.455
C14	2.190	-0.841	-0.415
H15	3.166	-1.113	-0.808
H16	1.500	-1.655	-0.203

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0978	1.0931	1.0976	1.4959	2.1911	2.5454	3.4974	3.1725	2.7810	3.9212	4.2406	5.0500	4.6386	5.6393	4.2540
H2	1.0978		1.7710	1.7593	2.1477	2.5502	3.2551	4.1241	3.9209	3.4821	4.4651	5.1565	5.9165	5.6533	6.6789	5.2675
H3	1.0931	1.7710		1.7691	2.1703	3.1075	2.7443	3.8197	2.8071	2.0870	3.5567	3.8193	4.4528	4.4242	5.3687	4.2918
H4	1.0976	1.7593	1.7691		2.1445	2.5403	3.2568	4.1179	3.9365	3.5611	4.8185	4.7431	5.5872	4.8923	5.8040	4.3866
C5	1.4959	2.1477	2.1703	2.1445		1.0908	1.3362	2.0802	2.5457	2.7186	3.2352	3.6098	4.5740	3.8739	4.9376	3.3462
H6	2.1911	2.5502	3.1075	2.5403	1.0908		2.0755	2.3411	3.4951	3.7930	4.0890	4.4599	5.4805	4.5135	5.5425	3.7842
C7	2.5454	3.2551	2.7443	3.2568	1.3362	2.0755		1.0905	1.4981	2.1562	2.1256	2.5292	3.4945	2.9328	4.0170	2.6149
H8	3.4974	4.1241	3.8197	4.1179	2.0802	2.3411	1.0905		2.1893	3.0949	2.5142	2.8700	3.8392	3.0158	4.0250	2.5754
C9	3.1725	3.9209	2.8071	3.9365	2.5457	3.4951	1.4981	2.1893		1.0982	1.1020	1.5060	2.2022	2.5278	3.5128	2.7999
H10	2.7810	3.4821	2.0870	3.5611	2.7186	3.7930	2.1562	3.0949	1.0982		1.7438	2.1309	2.5582	3.1929	4.1026	3.4994
H11	3.9212	4.4651	3.5567	4.8185	3.2352	4.0890	2.1256	2.5142	1.1020	1.7438		2.1217	2.4588	3.2605	4.1473	3.6322
C12	4.2406	5.1565	3.8193	4.7431	3.6098	4.4599	2.5292	2.8700	1.5060	2.1309	2.1217		1.0910	1.3310	2.1116	2.1148
H13	5.0500	5.9165	4.4528	5.5872	4.5740	5.4805	3.4945	3.8392	2.2022	2.5582	2.4588	1.0910		2.0910	2.4270	3.0730
C14	4.6386	5.6533	4.4242	4.8923	3.8739	4.5135	2.9328	3.0158	2.5278	3.1929	3.2605	1.3310	2.0910		1.0866	1.0874
H15	5.6393	6.6789	5.3687	5.8040	4.9376	5.5425	4.0170	4.0250	3.5128	4.1026	4.1473	2.1116	2.4270	1.0866		1.8532
H16	4.2540	5.2675	4.2918	4.3866	3.3462	3.7842	2.6149	2.5754	2.7999	3.4994	3.6322	2.1148	3.0730	1.0874	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.887	C1	C5	C7	127.908
H2	C1	H3	107.870	H2	C1	H4	106.516
H2	C1	C5	110.863	H3	C1	H4	107.711
H3	C1	C5	112.992	H4	C1	C5	110.613
C5	C7	H8	117.657	C5	C7	C9	127.754
H6	C5	C7	117.204	C7	C9	H10	111.369
C7	C9	H11	108.718	C7	C9	C12	114.691
H8	C7	C9	114.590	C9	C12	H13	115.050
C9	C12	C14	125.894	H10	C9	H11	104.851
H10	C9	C12	108.814	H11	C9	C12	107.881
C12	C14	H15	121.397	C12	C14	H16	121.642
H13	C12	C14	119.055	H15	C14	H16	116.958

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

using model chemistry: PBE1PBE/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	C	-0.568
2	H	0.184
3	H	0.181
4	H	0.186
5	C	-0.134
6	H	0.158
7	C	-0.135
8	H	0.163
9	C	-0.412
10	H	0.184
11	H	0.185
12	C	-0.101
13	H	0.158
14	C	-0.383
15	H	0.165
16	H	0.170

	x	y	z	Total
	-0.370	0.325	-0.071	0.498
CHELPG
AIM
ESP

	x	y	z
x	11.721	0.214	0.313
y	0.214	9.108	0.009
z	0.313	0.009	6.798

<r²>	214.423
(<r²>)^1/2	14.643

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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