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	hartrees
Energy at 0K	-234.596165
Energy at 298.15K
HF Energy	-234.596165
Nuclear repulsion energy	216.882714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3111	19.33
2	A'	3227	3086	1.43
3	A'	3162	3025	36.17
4	A'	3155	3017	7.01
5	A'	3137	3001	3.34
6	A'	3126	2990	43.40
7	A'	3050	2917	19.92
8	A'	3028	2896	30.70
9	A'	1762	1685	13.73
10	A'	1689	1615	2.86
11	A'	1513	1447	9.21
12	A'	1482	1418	10.65
13	A'	1469	1405	10.26
14	A'	1428	1366	4.25
15	A'	1410	1349	0.73
16	A'	1396	1336	5.77
17	A'	1341	1283	0.29
18	A'	1317	1260	9.73
19	A'	1186	1134	0.65
20	A'	1088	1040	5.39
21	A'	1061	1015	2.83
22	A'	944	903	3.12
23	A'	821	786	5.67
24	A'	725	693	2.25
25	A'	432	414	0.52
26	A'	286	274	2.36
27	A'	204	195	0.31
28	A"	3129	2993	30.58
29	A"	3052	2919	16.59
30	A"	1509	1444	8.69
31	A"	1311	1254	0.40
32	A"	1108	1060	4.06
33	A"	1048	1003	8.90
34	A"	1007	963	3.30
35	A"	941	900	54.01
36	A"	838	801	3.67
37	A"	765	731	1.28
38	A"	623	596	31.92
39	A"	385	368	0.08
40	A"	296	283	0.05
41	A"	78	74	0.25
42	A"	33i	31i	0.31

Atom	x (Å)	y (Å)	z (Å)
H1	-2.041	1.259	0.000
C2	-1.215	0.549	0.000
H3	0.015	2.198	0.000
C4	0.000	1.109	0.000
H5	1.425	-0.569	0.000
C6	1.330	0.508	0.000
H7	3.425	0.780	0.000
H8	2.406	2.325	0.000
C9	2.444	1.240	0.000
H10	-2.366	-0.982	0.868
H11	-2.366	-0.982	-0.868
C12	-1.702	-0.875	0.000
H13	-1.248	-2.982	0.000
H14	-0.070	-2.017	-0.887
H15	-0.070	-2.017	0.887
C16	-0.708	-2.032	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0888	2.2596	2.0460	3.9181	3.4536	5.4862	4.5731	4.4842	2.4252	2.4252	2.1608	4.3141	3.9241	3.9241	3.5506
C2	1.0888		2.0574	1.3384	2.8671	2.5460	4.6457	4.0341	3.7236	2.1027	2.1027	1.5049	3.5306	2.9461	2.9461	2.6302
H3	2.2596	2.0574		1.0887	3.1059	2.1419	3.6932	2.3952	2.6111	4.0664	4.0664	3.5203	5.3314	4.3079	4.3079	4.2912
C4	2.0460	1.3384	1.0887		2.2018	1.4600	3.4405	2.6962	2.4471	3.2752	3.2752	2.6147	4.2773	3.2503	3.2503	3.2201
H5	3.9181	2.8671	3.1059	2.2018		1.0812	2.4123	3.0567	2.0764	3.9110	3.9110	3.1421	3.6006	2.2623	2.2623	2.5859
C6	3.4536	2.5460	2.1419	1.4600	1.0812		2.1119	2.1123	1.3324	4.0790	4.0790	3.3332	4.3388	3.0204	3.0204	3.2564
H7	5.4862	4.6457	3.6932	3.4405	2.4123	2.1119		1.8510	1.0836	6.1150	6.1150	5.3875	5.9986	4.5632	4.5632	4.9982
H8	4.5731	4.0341	2.3952	2.6962	3.0567	2.1123	1.8510		1.0862	5.8714	5.8714	5.2084	6.4438	5.0771	5.0771	5.3559
C9	4.4842	3.7236	2.6111	2.4471	2.0764	1.3324	1.0836	1.0862		5.3690	5.3690	4.6544	5.6082	4.2087	4.2087	4.5427
H10	2.4252	2.1027	4.0664	3.2752	3.9110	4.0790	6.1150	5.8714	5.3690		1.7352	1.0978	2.4498	3.0693	2.5183	2.1462
H11	2.4252	2.1027	4.0664	3.2752	3.9110	4.0790	6.1150	5.8714	5.3690	1.7352		1.0978	2.4498	2.5183	3.0693	2.1462
C12	2.1608	1.5049	3.5203	2.6147	3.1421	3.3332	5.3875	5.2084	4.6544	1.0978	1.0978		2.1550	2.1802	2.1802	1.5257
H13	4.3141	3.5306	5.3314	4.2773	3.6006	4.3388	5.9986	6.4438	5.6082	2.4498	2.4498	2.1550		1.7622	1.7622	1.0928
H14	3.9241	2.9461	4.3079	3.2503	2.2623	3.0204	4.5632	5.0771	4.2087	3.0693	2.5183	2.1802	1.7622		1.7744	1.0924
H15	3.9241	2.9461	4.3079	3.2503	2.2623	3.0204	4.5632	5.0771	4.2087	2.5183	3.0693	2.1802	1.7622	1.7744		1.0924
C16	3.5506	2.6302	4.2912	3.2201	2.5859	3.2564	4.9982	5.3559	4.5427	2.1462	2.1462	1.5257	1.0928	1.0924	1.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.519	H1	C2	C12	111.830
C2	C4	H3	115.535	C2	C4	C6	130.901
C2	C12	H10	106.736	C2	C12	H11	106.736
C2	C12	C16	120.422	H3	C4	C6	113.564
C4	C2	C12	133.650	C4	C6	H5	119.346
C4	C6	C9	122.335	H5	C6	C9	118.319
C6	C9	H7	121.537	C6	C9	H8	121.371
H7	C9	H8	117.091	H10	C12	H11	104.438
H10	C12	C16	108.693	H11	C12	C16	108.693
C12	C16	H13	109.664	C12	C16	H14	111.697
C12	C16	H15	111.697	H13	C16	H14	107.496
H13	C16	H15	107.496	H14	C16	H15	108.614

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

using model chemistry: wB97X-D/6-311G**

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	0.113
2	C	-0.142
3	H	0.105
4	C	-0.121
5	H	0.117
6	C	-0.135
7	H	0.119
8	H	0.113
9	C	-0.225
10	H	0.130
11	H	0.130
12	C	-0.222
13	H	0.123
14	H	0.127
15	H	0.127
16	C	-0.360

	x	y	z	Total
	-0.536	-0.469	0.000	0.712
CHELPG
AIM
ESP

	x	y	z
x	15.315	2.682	0.000
y	2.682	10.631	0.000
z	0.000	0.000	6.224

<r²>	218.063
(<r²>)^1/2	14.767

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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