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	hartrees
Energy at 0K	-233.043130
Energy at 298.15K	-233.053381
Nuclear repulsion energy	217.015534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3073	23.22
2	A'	3357	3050	4.37
3	A'	3293	2991	38.72
4	A'	3280	2980	10.30
5	A'	3262	2963	10.52
6	A'	3223	2928	65.00
7	A'	3168	2878	25.88
8	A'	3143	2855	42.28
9	A'	1881	1709	13.10
10	A'	1796	1632	2.95
11	A'	1633	1483	5.30
12	A'	1597	1451	4.69
13	A'	1592	1446	12.54
14	A'	1545	1403	3.63
15	A'	1517	1378	2.59
16	A'	1508	1370	7.16
17	A'	1432	1301	0.43
18	A'	1407	1278	8.53
19	A'	1257	1142	0.87
20	A'	1157	1051	3.61
21	A'	1115	1013	3.46
22	A'	990	899	2.31
23	A'	850	772	3.09
24	A'	760	691	3.92
25	A'	453	411	0.95
26	A'	298	270	2.67
27	A'	201	182	0.29
28	A"	3240	2943	50.56
29	A"	3159	2870	26.89
30	A"	1622	1474	6.19
31	A"	1415	1286	0.78
32	A"	1206	1096	4.01
33	A"	1147	1042	10.41
34	A"	1112	1010	1.00
35	A"	1057	960	59.41
36	A"	909	826	6.35
37	A"	828	752	0.55
38	A"	682	620	31.24
39	A"	424	385	0.27
40	A"	329	299	0.02
41	A"	110	100	0.16
42	A"	79	71	0.27

Atom	x (Å)	y (Å)	z (Å)
H1	-2.027	1.268	0.000
C2	-1.207	0.564	0.000
H3	0.026	2.194	0.000
C4	0.000	1.116	0.000
H5	1.407	-0.573	0.000
C6	1.333	0.496	0.000
H7	3.415	0.736	0.000
H8	2.435	2.285	0.000
C9	2.449	1.208	0.000
H10	-2.363	-0.962	0.864
H11	-2.363	-0.962	-0.864
C12	-1.707	-0.861	0.000
H13	-1.264	-2.961	0.000
H14	-0.084	-2.014	-0.881
H15	-0.084	-2.014	0.881
C16	-0.717	-2.022	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0803	2.2516	2.0324	3.8960	3.4475	5.4678	4.5757	4.4758	2.4156	2.4156	2.1532	4.2972	3.9147	3.9147	3.5418
C2	1.0803		2.0442	1.3275	2.8508	2.5417	4.6258	4.0283	3.7124	2.1002	2.1002	1.5101	3.5252	2.9472	2.9472	2.6327
H3	2.2516	2.0442		1.0791	3.0932	2.1433	3.6901	2.4107	2.6163	4.0516	4.0516	3.5126	5.3139	4.3014	4.3014	4.2818
C4	2.0324	1.3275	1.0791		2.1981	1.4702	3.4363	2.7010	2.4505	3.2629	3.2629	2.6117	4.2677	3.2527	3.2527	3.2190
H5	3.8960	2.8508	3.0932	2.1981		1.0723	2.3975	3.0378	2.0637	3.8866	3.8866	3.1269	3.5820	2.2527	2.2527	2.5709
C6	3.4475	2.5417	2.1433	1.4702	1.0723		2.0955	2.1006	1.3229	4.0664	4.0664	3.3297	4.3240	3.0148	3.0148	3.2479
H7	5.4678	4.6258	3.6901	3.4363	2.3975	2.0955		1.8336	1.0756	6.0839	6.0839	5.3653	5.9629	4.5369	4.5369	4.9681
H8	4.5757	4.0283	2.4107	2.7010	3.0378	2.1006	1.8336		1.0774	5.8572	5.8572	5.2011	6.4185	5.0602	5.0602	5.3375
C9	4.4758	3.7124	2.6163	2.4505	2.0637	1.3229	1.0756	1.0774		5.3484	5.3484	4.6422	5.5821	4.1921	4.1921	4.5229
H10	2.4156	2.1002	4.0516	3.2629	3.8866	4.0664	6.0839	5.8572	5.3484		1.7282	1.0894	2.4388	3.0569	2.5098	2.1399
H11	2.4156	2.1002	4.0516	3.2629	3.8866	4.0664	6.0839	5.8572	5.3484	1.7282		1.0894	2.4388	2.5098	3.0569	2.1399
C12	2.1532	1.5101	3.5126	2.6117	3.1269	3.3297	5.3653	5.2011	4.6422	1.0894	1.0894		2.1459	2.1772	2.1772	1.5262
H13	4.2972	3.5252	5.3139	4.2677	3.5820	4.3240	5.9629	6.4185	5.5821	2.4388	2.4388	2.1459		1.7504	1.7504	1.0859
H14	3.9147	2.9472	4.3014	3.2527	2.2527	3.0148	4.5369	5.0602	4.1921	3.0569	2.5098	2.1772	1.7504		1.7622	1.0849
H15	3.9147	2.9472	4.3014	3.2527	2.2527	3.0148	4.5369	5.0602	4.1921	2.5098	3.0569	2.1772	1.7504	1.7622		1.0849
C16	3.5418	2.6327	4.2818	3.2190	2.5709	3.2479	4.9681	5.3375	4.5229	2.1399	2.1399	1.5262	1.0859	1.0849	1.0849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.763	H1	C2	C12	111.367
C2	C4	H3	115.914	C2	C4	C6	130.537
C2	C12	H10	106.667	C2	C12	H11	106.667
C2	C12	C16	120.237	H3	C4	C6	113.549
C4	C2	C12	133.870	C4	C6	H5	118.828
C4	C6	C9	122.557	H5	C6	C9	118.615
C6	C9	H7	121.432	C6	C9	H8	121.783
H7	C9	H8	116.785	H10	C12	H11	104.968
H10	C12	C16	108.644	H11	C12	C16	108.644
C12	C16	H13	109.316	C12	C16	H14	111.882
C12	C16	H15	111.882	H13	C16	H14	107.478
H13	C16	H15	107.478	H14	C16	H15	108.614

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

using model chemistry: HF/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	0.097
2	C	-0.121
3	H	0.091
4	C	-0.121
5	H	0.108
6	C	-0.150
7	H	0.106
8	H	0.099
9	C	-0.176
10	H	0.101
11	H	0.101
12	C	-0.156
13	H	0.097
14	H	0.098
15	H	0.098
16	C	-0.272

	x	y	z	Total
	-0.471	-0.439	0.000	0.644
CHELPG
AIM
ESP

	x	y	z
x	14.911	2.893	0.000
y	2.893	10.197	0.000
z	0.000	0.000	6.088

<r²>	219.260
(<r²>)^1/2	14.807

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

using model chemistry: HF/6-311G**

States and conformations

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