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	hartrees
Energy at 0K	-234.274639
Energy at 298.15K	-234.284114
Nuclear repulsion energy	215.895318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3124	17.61
2	A	3096	3045	7.57
3	A	3091	3040	44.38
4	A	3075	3024	33.02
5	A	3074	3023	16.26
6	A	3062	3011	0.69
7	A	3020	2970	18.81
8	A	2983	2934	21.25
9	A	2970	2921	23.44
10	A	2936	2888	27.40
11	A	1700	1672	2.19
12	A	1680	1653	15.32
13	A	1474	1450	7.36
14	A	1463	1439	5.43
15	A	1447	1423	6.37
16	A	1417	1393	4.30
17	A	1405	1382	7.38
18	A	1378	1355	3.20
19	A	1307	1285	6.34
20	A	1293	1272	0.31
21	A	1267	1246	0.54
22	A	1197	1178	2.44
23	A	1110	1091	1.98
24	A	1065	1047	10.68
25	A	1034	1017	0.14
26	A	1004	987	12.33
27	A	983	967	2.21
28	A	973	957	0.31
29	A	944	928	7.12
30	A	908	893	4.14
31	A	892	877	30.02
32	A	865	851	3.46
33	A	708	697	25.92
34	A	585	575	6.78
35	A	554	545	3.17
36	A	508	499	12.66
37	A	384	377	0.30
38	A	282	277	0.02
39	A	203	200	0.08
40	A	146	144	0.46
41	A	134	132	0.07
42	A	42	41	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.340	-0.011	-0.756
H2	-3.305	0.460	-0.489
H3	-1.779	0.703	-1.379
H4	-2.585	-0.886	-1.386
C5	-1.588	-0.433	0.475
H6	-2.112	-1.162	1.110
C7	-0.370	-0.025	0.882
H8	0.029	-0.456	1.811
C9	0.542	0.965	0.209
H10	0.042	1.450	-0.652
H11	0.757	1.795	0.915
C12	1.867	0.394	-0.255
H13	2.617	1.140	-0.554
C14	2.176	-0.909	-0.330
H15	3.157	-1.245	-0.681
H16	1.456	-1.685	-0.050

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1065	1.1016	1.1062	1.5028	2.2041	2.5619	3.5209	3.1924	2.7962	3.9554	4.2562	5.0927	4.6247	5.6345	4.2086
H2	1.1065		1.7841	1.7707	2.1618	2.5706	3.2753	4.1523	3.9429	3.4944	4.5007	5.1780	5.9613	5.6523	6.6862	5.2404
H3	1.1016	1.7841		1.7824	2.1832	3.1283	2.7619	3.8454	2.8246	2.0980	3.5898	3.8278	4.4935	4.3983	5.3520	4.2351
H4	1.1062	1.7707	1.7824		2.1588	2.5549	3.2849	4.1514	3.9689	3.5915	4.8635	4.7687	5.6443	4.8773	5.7964	4.3304
C5	1.5028	2.1618	2.1832	2.1588		1.0992	1.3478	2.0977	2.5628	2.7342	3.2652	3.6273	4.6064	3.8791	4.9513	3.3331
H6	2.2041	2.5706	3.1283	2.5549	1.0992		2.0927	2.3609	3.5192	3.8168	4.1251	4.4854	5.5167	4.5309	5.5662	3.7880
C7	2.5619	3.2753	2.7619	3.2849	1.3478	2.0927		1.0988	1.5057	2.1679	2.1412	2.5443	3.5133	2.9556	4.0466	2.6381
H8	3.5209	4.1523	3.8454	4.1514	2.0977	2.3609	1.0988		2.2023	3.1144	2.5301	2.8926	3.8520	3.0654	4.0763	2.6469
C9	3.1924	3.9429	2.8246	3.9689	2.5628	3.5192	1.5057	2.2023		1.1075	1.1107	1.5150	2.2170	2.5443	3.5372	2.8155
H10	2.7962	3.4944	2.0980	3.5915	2.7342	3.8168	2.1679	3.1144	1.1075		1.7567	2.1457	2.5952	3.1980	4.1191	3.4920
H11	3.9554	4.5007	3.5898	4.8635	3.2652	4.1251	2.1412	2.5301	1.1107	1.7567		2.1361	2.4586	3.2981	4.1890	3.6787
C12	4.2562	5.1780	3.8278	4.7687	3.6273	4.4854	2.5443	2.8926	1.5150	2.1457	2.1361		1.0994	1.3418	2.1288	2.1298
H13	5.0927	5.9613	4.4935	5.6443	4.6064	5.5167	3.5133	3.8520	2.2170	2.5952	2.4586	1.0994		2.1086	2.4488	3.0965
C14	4.6247	5.6523	4.3983	4.8773	3.8791	4.5309	2.9556	3.0654	2.5443	3.1980	3.2981	1.3418	2.1086		1.0946	1.0955
H15	5.6345	6.6862	5.3520	5.7964	4.9513	5.5662	4.0466	4.0763	3.5372	4.1191	4.1890	2.1288	2.4488	1.0946		1.8678
H16	4.2086	5.2404	4.2351	4.3304	3.3331	3.7880	2.6381	2.6469	2.8155	3.4920	3.6787	2.1298	3.0965	1.0955	1.8678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.903	C1	C5	C7	127.896
H2	C1	H3	107.801	H2	C1	H4	106.313
H2	C1	C5	110.985	H3	C1	H4	107.670
H3	C1	C5	113.014	H4	C1	C5	110.760
C5	C7	H8	117.687	C5	C7	C9	127.740
H6	C5	C7	117.201	C7	C9	H10	111.198
C7	C9	H11	108.913	C7	C9	C12	114.767
H8	C7	C9	114.572	C9	C12	H13	115.062
C9	C12	C14	125.788	H10	C9	H11	104.737
H10	C9	C12	108.811	H11	C9	C12	107.887
C12	C14	H15	121.468	C12	C14	H16	121.487
H13	C12	C14	119.149	H15	C14	H16	117.043

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.533
2	H	0.171
3	H	0.168
4	H	0.172
5	C	-0.104
6	H	0.132
7	C	-0.102
8	H	0.136
9	C	-0.383
10	H	0.167
11	H	0.167
12	C	-0.070
13	H	0.132
14	C	-0.346
15	H	0.144
16	H	0.150

	x	y	z	Total
	-0.397	0.333	-0.122	0.532
CHELPG
AIM
ESP

	x	y	z
x	12.182	0.320	0.275
y	0.320	9.284	-0.205
z	0.275	-0.205	7.084

<r²>	216.030
(<r²>)^1/2	14.698

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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