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	hartrees
Energy at 0K	-234.556709
Energy at 298.15K
HF Energy	-234.556709
Nuclear repulsion energy	216.397449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3278	3122	18.23
2	A'	3248	3094	2.65
3	A'	3182	3031	38.79
4	A'	3179	3028	6.49
5	A'	3158	3008	3.53
6	A'	3144	2995	41.59
7	A'	3063	2918	22.08
8	A'	3039	2895	31.93
9	A'	1764	1681	16.68
10	A'	1692	1612	5.32
11	A'	1520	1448	10.09
12	A'	1487	1417	9.98
13	A'	1473	1404	11.08
14	A'	1435	1367	4.63
15	A'	1414	1347	0.34
16	A'	1399	1332	6.09
17	A'	1331	1268	0.37
18	A'	1320	1258	11.49
19	A'	1188	1131	0.43
20	A'	1088	1037	5.69
21	A'	1062	1012	3.15
22	A'	946	901	3.16
23	A'	823	784	5.74
24	A'	724	690	2.37
25	A'	432	411	0.49
26	A'	285	272	2.24
27	A'	194	184	0.38
28	A"	3147	2998	29.02
29	A"	3068	2922	13.88
30	A"	1516	1444	9.85
31	A"	1309	1247	0.60
32	A"	1107	1055	4.50
33	A"	1044	995	8.69
34	A"	1003	955	4.08
35	A"	940	895	62.14
36	A"	837	797	4.23
37	A"	761	725	1.22
38	A"	620	590	33.69
39	A"	385	366	0.10
40	A"	301	286	0.17
41	A"	71	67	0.48
42	A"	47i	45i	0.34

Atom	x (Å)	y (Å)	z (Å)
H1	-2.046	1.252	0.000
C2	-1.218	0.543	0.000
H3	0.009	2.201	0.000
C4	0.000	1.110	0.000
H5	1.439	-0.561	0.000
C6	1.337	0.516	0.000
H7	3.436	0.803	0.000
H8	2.409	2.345	0.000
C9	2.451	1.258	0.000
H10	-2.371	-0.990	0.869
H11	-2.371	-0.990	-0.869
C12	-1.706	-0.884	0.000
H13	-1.257	-2.993	0.000
H14	-0.075	-2.032	-0.889
H15	-0.075	-2.032	0.889
C16	-0.713	-2.044	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0901	2.2634	2.0508	3.9286	3.4620	5.4999	4.5867	4.4968	2.4269	2.4269	2.1630	4.3182	3.9316	3.9316	3.5558
C2	1.0901		2.0629	1.3442	2.8776	2.5556	4.6613	4.0503	3.7384	2.1055	2.1055	1.5076	3.5362	2.9537	2.9537	2.6358
H3	2.2634	2.0629		1.0901	3.1101	2.1446	3.7004	2.4038	2.6171	4.0745	4.0745	3.5293	5.3460	4.3255	4.3255	4.3058
C4	2.0508	1.3442	1.0901		2.2059	1.4630	3.4494	2.7067	2.4553	3.2846	3.2846	2.6246	4.2920	3.2664	3.2664	3.2343
H5	3.9286	2.8776	3.1101	2.2059		1.0827	2.4184	3.0641	2.0822	3.9309	3.9309	3.1616	3.6308	2.2903	2.2903	2.6133
C6	3.4620	2.5556	2.1446	1.4630	1.0827		2.1181	2.1196	1.3383	4.0954	4.0954	3.3499	4.3644	3.0461	3.0461	3.2801
H7	5.4999	4.6613	3.7004	3.4494	2.4184	2.1181		1.8527	1.0849	6.1388	6.1388	5.4115	6.0361	4.5994	4.5994	5.0317
H8	4.5867	4.0503	2.4038	2.7067	3.0641	2.1196	1.8527		1.0876	5.8927	5.8927	5.2306	6.4759	5.1107	5.1107	5.3862
C9	4.4968	3.7384	2.6171	2.4553	2.0822	1.3383	1.0849	1.0876		5.3907	5.3907	4.6765	5.6414	4.2423	4.2423	4.5734
H10	2.4269	2.1055	4.0745	3.2846	3.9309	4.0954	6.1388	5.8927	5.3907		1.7375	1.0989	2.4508	3.0727	2.5205	2.1479
H11	2.4269	2.1055	4.0745	3.2846	3.9309	4.0954	6.1388	5.8927	5.3907	1.7375		1.0989	2.4508	2.5205	3.0727	2.1479
C12	2.1630	1.5076	3.5293	2.6246	3.1616	3.3499	5.4115	5.2306	4.6765	1.0989	1.0989		2.1567	2.1833	2.1833	1.5275
H13	4.3182	3.5362	5.3460	4.2920	3.6308	4.3644	6.0361	6.4759	5.6414	2.4508	2.4508	2.1567		1.7637	1.7637	1.0940
H14	3.9316	2.9537	4.3255	3.2664	2.2903	3.0461	4.5994	5.1107	4.2423	3.0727	2.5205	2.1833	1.7637		1.7774	1.0938
H15	3.9316	2.9537	4.3255	3.2664	2.2903	3.0461	4.5994	5.1107	4.2423	2.5205	3.0727	2.1833	1.7637	1.7774		1.0938
C16	3.5558	2.6358	4.3058	3.2343	2.6133	3.2801	5.0317	5.3862	4.5734	2.1479	2.1479	1.5275	1.0940	1.0938	1.0938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.401	H1	C2	C12	111.735
C2	C4	H3	115.472	C2	C4	C6	131.058
C2	C12	H10	106.704	C2	C12	H11	106.704
C2	C12	C16	120.559	H3	C4	C6	113.470
C4	C2	C12	133.864	C4	C6	H5	119.358
C4	C6	C9	122.376	H5	C6	C9	118.266
C6	C9	H7	121.522	C6	C9	H8	121.448
H7	C9	H8	117.031	H10	C12	H11	104.469
H10	C12	C16	108.635	H11	C12	C16	108.635
C12	C16	H13	109.605	C12	C16	H14	111.738
C12	C16	H15	111.738	H13	C16	H14	107.443
H13	C16	H15	107.443	H14	C16	H15	108.691

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.141
2	C	-0.130
3	H	0.136
4	C	-0.058
5	H	0.132
6	C	0.080
7	H	0.152
8	H	0.148
9	C	-0.487
10	H	0.164
11	H	0.164
12	C	-0.374
13	H	0.160
14	H	0.162
15	H	0.162
16	C	-0.550

	x	y	z	Total
	-0.592	-0.517	0.000	0.786
CHELPG
AIM
ESP

	x	y	z
x	15.989	2.751	0.000
y	2.751	10.880	0.000
z	0.000	0.000	7.571

<r²>	219.272
(<r²>)^1/2	14.808

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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