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	hartrees
Energy at 0K	-234.624266
Energy at 298.15K	-234.633928
Nuclear repulsion energy	216.070209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3135	15.45
2	A	3148	3053	32.90
3	A	3144	3049	13.53
4	A	3127	3033	38.40
5	A	3127	3033	3.82
6	A	3114	3021	2.40
7	A	3066	2974	19.50
8	A	3044	2953	17.93
9	A	3018	2928	26.48
10	A	2992	2902	28.68
11	A	1741	1688	2.53
12	A	1715	1664	16.10
13	A	1463	1419	5.92
14	A	1452	1408	5.76
15	A	1448	1405	4.41
16	A	1430	1387	5.68
17	A	1419	1376	7.04
18	A	1386	1345	1.74
19	A	1332	1292	6.67
20	A	1318	1279	0.31
21	A	1285	1246	0.41
22	A	1222	1185	1.82
23	A	1128	1095	3.67
24	A	1084	1052	9.35
25	A	1051	1020	0.52
26	A	1032	1001	9.21
27	A	1013	983	0.43
28	A	998	968	2.14
29	A	961	933	10.68
30	A	939	911	22.31
31	A	922	895	4.64
32	A	883	856	3.27
33	A	730	708	22.83
34	A	601	583	5.51
35	A	571	554	1.90
36	A	525	509	10.76
37	A	400	388	0.42
38	A	284	276	0.04
39	A	210	204	0.09
40	A	144	140	0.20
41	A	132	128	0.26
42	A	45	44	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.348	0.049	-0.752
H2	-3.312	0.493	-0.442
H3	-1.793	0.810	-1.319
H4	-2.596	-0.774	-1.445
C5	-1.593	-0.470	0.438
H6	-2.115	-1.243	1.017
C7	-0.376	-0.103	0.869
H8	0.018	-0.608	1.759
C9	0.537	0.936	0.277
H10	0.040	1.487	-0.541
H11	0.748	1.704	1.048
C12	1.864	0.416	-0.229
H13	2.594	1.192	-0.491
C14	2.203	-0.867	-0.384
H15	3.189	-1.148	-0.763
H16	1.509	-1.678	-0.145

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1047	1.0995	1.1045	1.5022	2.2022	2.5568	3.5121	3.1887	2.7951	3.9453	4.2606	5.0790	4.6575	5.6652	4.2697
H2	1.1047		1.7819	1.7674	2.1579	2.5635	3.2693	4.1403	3.9397	3.4967	4.4909	5.1806	5.9466	5.6803	6.7121	5.2951
H3	1.0995	1.7819		1.7802	2.1831	3.1258	2.7616	3.8424	2.8267	2.1027	3.5858	3.8365	4.4803	4.4337	5.3818	4.2978
H4	1.1045	1.7674	1.7802		2.1555	2.5518	3.2755	4.1384	3.9626	3.5878	4.8515	4.7733	5.6307	4.9158	5.8366	4.3997
C5	1.5022	2.1579	2.1831	2.1555		1.0973	1.3411	2.0875	2.5566	2.7296	3.2522	3.6301	4.5990	3.9041	4.9765	3.3792
H6	2.2022	2.5635	3.1258	2.5518	1.0973		2.0835	2.3457	3.5104	3.8099	4.1085	4.4869	5.5110	4.5549	5.5950	3.8302
C7	2.5568	3.2693	2.7616	3.2755	1.3411	2.0835		1.0967	1.5047	2.1653	2.1363	2.5484	3.5142	2.9676	4.0579	2.6571
H8	3.5121	4.1403	3.8424	4.1384	2.0875	2.3457	1.0967		2.2021	3.1109	2.5267	2.8996	3.8652	3.0715	4.0875	2.6442
C9	3.1887	3.9397	2.8267	3.9626	2.5566	3.5104	1.5047	2.2021		1.1043	1.1081	1.5130	2.2108	2.5429	3.5302	2.8204
H10	2.7951	3.4967	2.1027	3.5878	2.7296	3.8099	2.1653	3.1109	1.1043		1.7531	2.1385	2.5713	3.2010	4.1123	3.5112
H11	3.9453	4.4909	3.5858	4.8515	3.2522	4.1085	2.1363	2.5267	1.1081	1.7531		2.1293	2.4565	3.2826	4.1678	3.6653
C12	4.2606	5.1806	3.8365	4.7733	3.6301	4.4869	2.5484	2.8996	1.5130	2.1385	2.1293		1.0975	1.3358	2.1182	2.1247
H13	5.0790	5.9466	4.4803	5.6307	4.5990	5.5110	3.5142	3.8652	2.2108	2.5713	2.4565	1.0975		2.0990	2.4306	3.0875
C14	4.6575	5.6803	4.4337	4.9158	3.9041	4.5549	2.9676	3.0715	2.5429	3.2010	3.2826	1.3358	2.0990		1.0929	1.0935
H15	5.6652	6.7121	5.3818	5.8366	4.9765	5.5950	4.0579	4.0875	3.5302	4.1123	4.1678	2.1182	2.4306	1.0929		1.8665
H16	4.2697	5.2951	4.2978	4.3997	3.3792	3.8302	2.6571	2.6442	2.8204	3.5112	3.6653	2.1247	3.0875	1.0935	1.8665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.924	C1	C5	C7	128.027
H2	C1	H3	107.876	H2	C1	H4	106.265
H2	C1	C5	110.821	H3	C1	H4	107.749
H3	C1	C5	113.184	H4	C1	C5	110.645
C5	C7	H8	117.451	C5	C7	C9	127.794
H6	C5	C7	117.049	C7	C9	H10	111.259
C7	C9	H11	108.743	C7	C9	C12	115.227
H8	C7	C9	114.756	C9	C12	H13	114.813
C9	C12	C14	126.290	H10	C9	H11	104.818
H10	C9	C12	108.579	H11	C9	C12	107.646
C12	C14	H15	121.090	C12	C14	H16	121.679
H13	C12	C14	118.896	H15	C14	H16	117.230

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

using model chemistry: B3LYP/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	0.025
2	H	0.033
3	H	0.019
4	H	0.034
5	C	-0.078
6	H	-0.019
7	C	-0.054
8	H	-0.018
9	C	0.081
10	H	0.020
11	H	0.028
12	C	-0.100
13	H	-0.020
14	C	0.028
15	H	0.010
16	H	0.010

	x	y	z	Total
	-0.405	0.373	-0.119	0.563
CHELPG
AIM
ESP

	x	y	z
x	12.528	0.224	0.334
y	0.224	9.748	-0.084
z	0.334	-0.084	7.504

<r²>	217.152
(<r²>)^1/2	14.736

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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