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	hartrees
Energy at 0K	-234.288145
Energy at 298.15K	-234.297639
Nuclear repulsion energy	215.500824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3171	3152	13.31
2	A	3086	3068	35.16
3	A	3078	3061	10.92
4	A	3068	3050	13.63
5	A	3063	3046	22.51
6	A	3055	3037	1.05
7	A	3016	2999	13.96
8	A	2981	2964	14.59
9	A	2960	2942	25.12
10	A	2933	2916	24.12
11	A	1693	1683	3.07
12	A	1667	1657	17.77
13	A	1412	1403	5.34
14	A	1399	1391	5.53
15	A	1394	1386	6.45
16	A	1377	1369	7.86
17	A	1365	1357	8.58
18	A	1330	1322	1.77
19	A	1281	1274	4.78
20	A	1271	1264	0.08
21	A	1242	1234	0.46
22	A	1177	1170	1.99
23	A	1096	1090	4.45
24	A	1047	1041	9.48
25	A	1008	1002	0.32
26	A	996	990	10.20
27	A	971	966	0.59
28	A	968	963	2.33
29	A	935	930	9.05
30	A	904	899	4.58
31	A	894	889	23.50
32	A	861	856	3.74
33	A	707	703	23.77
34	A	581	578	5.76
35	A	555	551	2.76
36	A	507	504	12.23
37	A	387	384	0.35
38	A	275	274	0.05
39	A	204	203	0.09
40	A	145	144	0.25
41	A	133	132	0.28
42	A	45	45	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.352	0.081	-0.745
H2	-3.322	0.511	-0.415
H3	-1.793	0.874	-1.279
H4	-2.601	-0.712	-1.482
C5	-1.595	-0.493	0.418
H6	-2.118	-1.297	0.967
C7	-0.371	-0.140	0.864
H8	0.033	-0.686	1.735
C9	0.535	0.927	0.310
H10	0.029	1.509	-0.491
H11	0.747	1.673	1.112
C12	1.863	0.430	-0.218
H13	2.593	1.223	-0.464
C14	2.207	-0.855	-0.411
H15	3.197	-1.126	-0.805
H16	1.508	-1.676	-0.188

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1116	1.1070	1.1113	1.5017	2.2099	2.5616	3.5249	3.1876	2.7876	3.9473	4.2621	5.0827	4.6653	5.6786	4.2771
H2	1.1116		1.7934	1.7767	2.1641	2.5744	3.2816	4.1606	3.9464	3.4971	4.4982	5.1897	5.9581	5.6948	6.7327	5.3068
H3	1.1070	1.7934		1.7916	2.1880	3.1401	2.7645	3.8536	2.8192	2.0842	3.5785	3.8329	4.4750	4.4429	5.3966	4.3114
H4	1.1113	1.7767	1.7916		2.1615	2.5636	3.2872	4.1579	3.9664	3.5824	4.8605	4.7783	5.6357	4.9275	5.8517	4.4142
C5	1.5017	2.1641	2.1880	2.1615		1.1048	1.3500	2.1028	2.5619	2.7335	3.2640	3.6357	4.6113	3.9079	4.9862	3.3757
H6	2.2099	2.5744	3.1401	2.5636	1.1048		2.0981	2.3644	3.5231	3.8220	4.1285	4.4985	5.5307	4.5599	5.6048	3.8236
C7	2.5616	3.2816	2.7645	3.2872	1.3500	2.0981		1.1044	1.5047	2.1713	2.1436	2.5469	3.5219	2.9627	4.0604	2.6447
H8	3.5249	4.1606	3.8536	4.1579	2.1028	2.3644	1.1044		2.2092	3.1260	2.5414	2.8997	3.8767	3.0584	4.0809	2.6172
C9	3.1876	3.9464	2.8192	3.9664	2.5619	3.5231	1.5047	2.2092		1.1125	1.1155	1.5133	2.2188	2.5470	3.5419	2.8229
H10	2.7876	3.4971	2.0842	3.5824	2.7335	3.8220	2.1713	3.1260	1.1125		1.7640	2.1457	2.5805	3.2153	4.1331	3.5252
H11	3.9473	4.4982	3.5785	4.8605	3.2640	4.1285	2.1436	2.5414	1.1155	1.7640		2.1355	2.4689	3.2922	4.1851	3.6720
C12	4.2621	5.1897	3.8329	4.7783	3.6357	4.4985	2.5469	2.8997	1.5133	2.1457	2.1355		1.1051	1.3440	2.1322	2.1366
H13	5.0827	5.9581	4.4750	5.6357	4.6113	5.5307	3.5219	3.8767	2.2188	2.5805	2.4689	1.1051		2.1140	2.4495	3.1080
C14	4.6653	5.6948	4.4429	4.9275	3.9079	4.5599	2.9627	3.0584	2.5470	3.2153	3.2922	1.3440	2.1140		1.1001	1.1013
H15	5.6786	6.7327	5.3966	5.8517	4.9862	5.6048	4.0604	4.0809	3.5419	4.1331	4.1851	2.1322	2.4495	1.1001		1.8807
H16	4.2771	5.3068	4.3114	4.4142	3.3757	3.8236	2.6447	2.6172	2.8229	3.5252	3.6720	2.1366	3.1080	1.1013	1.8807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.111	C1	C5	C7	127.787
H2	C1	H3	107.870	H2	C1	H4	106.113
H2	C1	C5	110.932	H3	C1	H4	107.729
H3	C1	C5	113.148	H4	C1	C5	110.735
C5	C7	H8	117.568	C5	C7	C9	127.574
H6	C5	C7	117.102	C7	C9	H10	111.245
C7	C9	H11	108.888	C7	C9	C12	115.107
H8	C7	C9	114.858	C9	C12	H13	114.966
C9	C12	C14	126.000	H10	C9	H11	104.697
H10	C9	C12	108.644	H11	C9	C12	107.690
C12	C14	H15	121.154	C12	C14	H16	121.475
H13	C12	C14	119.034	H15	C14	H16	117.370

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

using model chemistry: PBEPBE/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	C	-0.020
2	H	0.048
3	H	0.032
4	H	0.049
5	C	-0.087
6	H	-0.007
7	C	-0.062
8	H	-0.006
9	C	0.041
10	H	0.034
11	H	0.045
12	C	-0.106
13	H	-0.008
14	C	0.005
15	H	0.021
16	H	0.021

	x	y	z	Total
	-0.450	0.399	-0.119	0.613
CHELPG
AIM
ESP

	x	y	z
x	12.961	0.199	0.327
y	0.199	9.948	-0.073
z	0.327	-0.073	7.690

<r²>	217.653
(<r²>)^1/2	14.753

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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