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	hartrees
Energy at 0K	-234.298623
Energy at 298.15K	-234.308370
Nuclear repulsion energy	215.543304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3142	14.14
2	A'	3135	3103	4.43
3	A'	3080	3048	7.53
4	A'	3070	3039	29.52
5	A'	3054	3022	32.98
6	A'	3046	3015	3.18
7	A'	2980	2949	17.74
8	A'	2928	2898	26.55
9	A'	1666	1649	13.43
10	A'	1612	1595	1.65
11	A'	1463	1448	6.88
12	A'	1427	1412	9.86
13	A'	1410	1396	12.45
14	A'	1366	1352	1.79
15	A'	1352	1338	1.23
16	A'	1340	1326	6.88
17	A'	1277	1264	0.77
18	A'	1265	1252	10.79
19	A'	1147	1136	0.66
20	A'	1048	1037	5.13
21	A'	1022	1011	2.49
22	A'	913	904	3.27
23	A'	798	790	6.35
24	A'	702	695	1.42
25	A'	412	408	0.39
26	A'	273	270	2.28
27	A'	185	183	0.37
28	A"	3063	3032	20.33
29	A"	2947	2917	14.78
30	A"	1454	1439	5.54
31	A"	1255	1243	0.19
32	A"	1060	1049	3.61
33	A"	1017	1006	8.13
34	A"	960	950	1.50
35	A"	882	872	33.16
36	A"	812	804	1.45
37	A"	741	733	1.17
38	A"	614	608	20.06
39	A"	381	377	0.00
40	A"	296	293	0.01
41	A"	127	126	0.20
42	A"	85	84	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	-2.069	1.262	0.000
C2	-1.232	0.552	0.000
H3	0.023	2.213	0.000
C4	0.000	1.115	0.000
H5	1.394	-0.583	0.000
C6	1.321	0.507	0.000
H7	3.444	0.753	0.000
H8	2.442	2.323	0.000
C9	2.461	1.228	0.000
H10	-2.385	-0.992	0.872
H11	-2.385	-0.992	-0.872
C12	-1.709	-0.876	0.000
H13	-1.226	-2.991	0.000
H14	-0.051	-2.001	-0.892
H15	-0.051	-2.001	0.892
C16	-0.697	-2.025	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0984	2.2990	2.0747	3.9242	3.4735	5.5367	4.6342	4.5302	2.4373	2.4373	2.1681	4.3364	3.9394	3.9394	3.5621
C2	1.0984		2.0823	1.3541	2.8602	2.5529	4.6797	4.0778	3.7536	2.1151	2.1151	1.5053	3.5434	2.9510	2.9510	2.6317
H3	2.2990	2.0823		1.0988	3.1141	2.1436	3.7191	2.4207	2.6287	4.1030	4.1030	3.5417	5.3529	4.3089	4.3089	4.2992
C4	2.0747	1.3541	1.0988		2.1967	1.4541	3.4627	2.7241	2.4632	3.2995	3.2995	2.6235	4.2855	3.2419	3.2419	3.2162
H5	3.9242	2.8602	3.1141	2.1967		1.0924	2.4468	3.0888	2.1018	3.8996	3.8996	3.1165	3.5590	2.2131	2.2131	2.5400
C6	3.4735	2.5529	2.1436	1.4541	1.0924		2.1370	2.1337	1.3486	4.0915	4.0915	3.3304	4.3276	2.9954	2.9954	3.2378
H7	5.5367	4.6797	3.7191	3.4627	2.4468	2.1370		1.8623	1.0920	6.1465	6.1465	5.4039	5.9858	4.5388	4.5388	4.9863
H8	4.6342	4.0778	2.4207	2.7241	3.0888	2.1337	1.8623		1.0947	5.9198	5.9198	5.2399	6.4571	5.0706	5.0706	5.3623
C9	4.5302	3.7536	2.6287	2.4632	2.1018	1.3486	1.0920	1.0947		5.4007	5.4007	4.6701	5.6034	4.1877	4.1877	4.5335
H10	2.4373	2.1151	4.1030	3.2995	3.8996	4.0915	6.1465	5.9198	5.4007		1.7431	1.1092	2.4699	3.0944	2.5425	2.1623
H11	2.4373	2.1151	4.1030	3.2995	3.8996	4.0915	6.1465	5.9198	5.4007	1.7431		1.1092	2.4699	2.5425	3.0944	2.1623
C12	2.1681	1.5053	3.5417	2.6235	3.1165	3.3304	5.4039	5.2399	4.6701	1.1092	1.1092		2.1701	2.1932	2.1932	1.5311
H13	4.3364	3.5434	5.3529	4.2855	3.5590	4.3276	5.9858	6.4571	5.6034	2.4699	2.4699	2.1701		1.7766	1.7766	1.1019
H14	3.9394	2.9510	4.3089	3.2419	2.2131	2.9954	4.5388	5.0706	4.1877	3.0944	2.5425	2.1932	1.7766		1.7847	1.1016
H15	3.9394	2.9510	4.3089	3.2419	2.2131	2.9954	4.5388	5.0706	4.1877	2.5425	3.0944	2.1932	1.7766	1.7847		1.1016
C16	3.5621	2.6317	4.2992	3.2162	2.5400	3.2378	4.9863	5.3623	4.5335	2.1623	2.1623	1.5311	1.1019	1.1016	1.1016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.149	H1	C2	C12	111.803
C2	C4	H3	115.790	C2	C4	C6	130.727
C2	C12	H10	107.018	C2	C12	H11	107.018
C2	C12	C16	120.156	H3	C4	C6	113.483
C4	C2	C12	133.048	C4	C6	H5	118.538
C4	C6	C9	122.971	H5	C6	C9	118.491
C6	C9	H7	121.887	C6	C9	H8	121.335
H7	C9	H8	116.777	H10	C12	H11	103.579
H10	C12	C16	108.914	H11	C12	C16	108.914
C12	C16	H13	109.943	C12	C16	H14	111.790
C12	C16	H15	111.790	H13	C16	H14	107.462
H13	C16	H15	107.462	H14	C16	H15	108.200

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

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.096
2	C	-0.067
3	H	0.087
4	C	-0.065
5	H	0.090
6	C	-0.004
7	H	0.120
8	H	0.113
9	C	-0.353
10	H	0.127
11	H	0.127
12	C	-0.247
13	H	0.122
14	H	0.139
15	H	0.139
16	C	-0.422

	x	y	z	Total
	-0.619	-0.518	0.000	0.807
CHELPG
AIM
ESP

	x	y	z
x	15.600	2.685	0.000
y	2.685	10.813	0.000
z	0.000	0.000	5.921

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

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