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	hartrees
Energy at 0K	-230.176593
Energy at 298.15K	-230.186517
Nuclear repulsion energy	216.426544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3812	3113	0.08
2	A'	3773	3081	16.44
3	A'	3750	3062	1.52
4	A'	3704	3024	3.27
5	A'	3677	3003	26.56
6	A'	3654	2983	55.12
7	A'	3584	2926	4.28
8	A'	3573	2918	1.48
9	A'	2093	1709	5.66
10	A'	2010	1641	1.58
11	A'	1848	1509	1.04
12	A'	1821	1487	0.02
13	A'	1747	1427	3.81
14	A'	1736	1417	4.47
15	A'	1682	1373	17.32
16	A'	1656	1352	13.47
17	A'	1544	1260	5.05
18	A'	1513	1235	4.28
19	A'	1352	1104	2.05
20	A'	1264	1032	2.20
21	A'	1228	1003	0.31
22	A'	1071	875	1.84
23	A'	939	767	0.44
24	A'	812	663	3.14
25	A'	473	386	0.39
26	A'	316	258	1.89
27	A'	215	175	0.22
28	A"	3764	3073	1.55
29	A"	3685	3009	1.85
30	A"	1844	1506	1.46
31	A"	1544	1260	0.02
32	A"	1323	1080	0.67
33	A"	1255	1025	3.10
34	A"	1221	997	0.69
35	A"	1147	937	16.62
36	A"	977	798	0.19
37	A"	903	737	2.38
38	A"	727	594	10.14
39	A"	436	356	0.07
40	A"	338	276	0.00
41	A"	86	70	0.05
42	A"	36	29	0.06

Atom	x (Å)	y (Å)	z (Å)
H1	-2.033	1.292	0.000
C2	-1.207	0.587	0.000
H3	0.049	2.202	0.000
C4	0.000	1.119	0.000
H5	1.398	-0.597	0.000
C6	1.345	0.481	0.000
H7	3.431	0.707	0.000
H8	2.458	2.261	0.000
C9	2.458	1.179	0.000
H10	-2.376	-0.957	0.870
H11	-2.376	-0.957	-0.870
C12	-1.726	-0.851	0.000
H13	-1.267	-2.956	0.000
H14	-0.090	-1.997	-0.883
H15	-0.090	-1.997	0.883
C16	-0.721	-2.017	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0858	2.2723	2.0400	3.9166	3.4735	5.4945	4.5942	4.4923	2.4354	2.4354	2.1644	4.3162	3.9201	3.9201	3.5593
C2	1.0858		2.0460	1.3187	2.8615	2.5537	4.6389	4.0289	3.7124	2.1233	2.1233	1.5289	3.5435	2.9499	2.9499	2.6489
H3	2.2723	2.0460		1.0843	3.1077	2.1546	3.6973	2.4096	2.6172	4.0768	4.0768	3.5318	5.3234	4.2932	4.2932	4.2888
C4	2.0400	1.3187	1.0843		2.2139	1.4887	3.4554	2.7104	2.4590	3.2731	3.2731	2.6193	4.2674	3.2398	3.2398	3.2177
H5	3.9166	2.8615	3.1077	2.2139		1.0795	2.4149	3.0484	2.0688	3.8901	3.8901	3.1348	3.5588	2.2256	2.2256	2.5504
C6	3.4735	2.5537	2.1546	1.4887	1.0795		2.0980	2.0994	1.3143	4.0830	4.0830	3.3474	4.3165	2.9963	2.9963	3.2411
H7	5.4945	4.6389	3.6973	3.4554	2.4149	2.0980		1.8332	1.0811	6.1029	6.1029	5.3871	5.9567	4.5262	4.5262	4.9651
H8	4.5942	4.0289	2.4096	2.7104	3.0484	2.0994	1.8332		1.0815	5.8721	5.8721	5.2146	6.4101	5.0399	5.0399	5.3294
C9	4.4923	3.7124	2.6172	2.4590	2.0688	1.3143	1.0811	1.0815		5.3565	5.3565	4.6510	5.5655	4.1667	4.1667	4.5078
H10	2.4354	2.1233	4.0768	3.2731	3.8901	4.0830	6.1029	5.8721	5.3565		1.7398	1.0911	2.4462	3.0626	2.5115	2.1498
H11	2.4354	2.1233	4.0768	3.2731	3.8901	4.0830	6.1029	5.8721	5.3565	1.7398		1.0911	2.4462	2.5115	3.0626	2.1498
C12	2.1644	1.5289	3.5318	2.6193	3.1348	3.3474	5.3871	5.2146	4.6510	1.0911	1.0911		2.1547	2.1838	2.1838	1.5398
H13	4.3162	3.5435	5.3234	4.2674	3.5588	4.3165	5.9567	6.4101	5.5655	2.4462	2.4462	2.1547		1.7559	1.7559	1.0863
H14	3.9201	2.9499	4.2932	3.2398	2.2256	2.9963	4.5262	5.0399	4.1667	3.0626	2.5115	2.1838	1.7559		1.7655	1.0849
H15	3.9201	2.9499	4.2932	3.2398	2.2256	2.9963	4.5262	5.0399	4.1667	2.5115	3.0626	2.1838	1.7559	1.7655		1.0849
C16	3.5593	2.6489	4.2888	3.2177	2.5504	3.2411	4.9651	5.3294	4.5078	2.1498	2.1498	1.5398	1.0863	1.0849	1.0849

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.736	H1	C2	C12	110.600
C2	C4	H3	116.397	C2	C4	C6	130.816
C2	C12	H10	107.090	C2	C12	H11	107.090
C2	C12	C16	119.354	H3	C4	C6	112.786
C4	C2	C12	133.665	C4	C6	H5	118.220
C4	C6	C9	122.508	H5	C6	C9	119.272
C6	C9	H7	121.987	C6	C9	H8	122.100
H7	C9	H8	115.914	H10	C12	H11	105.739
H10	C12	C16	108.392	H11	C12	C16	108.392
C12	C16	H13	109.043	C12	C16	H14	111.439
C12	C16	H15	111.439	H13	C16	H14	107.942
H13	C16	H15	107.942	H14	C16	H15	108.911

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

using model chemistry: HF/STO-3G

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	0.055
2	C	-0.054
3	H	0.056
4	C	-0.073
5	H	0.066
6	C	-0.063
7	H	0.061
8	H	0.059
9	C	-0.132
10	H	0.061
11	H	0.061
12	C	-0.102
13	H	0.060
14	H	0.061
15	H	0.061
16	C	-0.178

	x	y	z	Total
	-0.340	-0.284	0.000	0.443
CHELPG
AIM
ESP

	x	y	z
x	8.990	1.953	0.000
y	1.953	5.591	0.000
z	0.000	0.000	2.216

<r²>	218.172
(<r²>)^1/2	14.771

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

using model chemistry: HF/STO-3G

States and conformations

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