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	hartrees
Energy at 0K	-234.475132
Energy at 298.15K	-234.485071
Nuclear repulsion energy	216.969516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3115	21.28
2	A'	3258	3093	1.09
3	A'	3188	3026	9.67
4	A'	3179	3018	35.60
5	A'	3158	2997	35.01
6	A'	3156	2996	5.76
7	A'	3084	2927	19.64
8	A'	3037	2883	29.60
9	A'	1765	1676	11.59
10	A'	1700	1614	1.48
11	A'	1548	1470	6.42
12	A'	1499	1423	2.11
13	A'	1495	1419	17.06
14	A'	1444	1370	3.67
15	A'	1421	1349	0.22
16	A'	1410	1338	8.46
17	A'	1343	1275	0.21
18	A'	1320	1254	9.40
19	A'	1195	1134	0.72
20	A'	1093	1038	4.97
21	A'	1064	1010	2.25
22	A'	950	902	2.96
23	A'	830	788	4.89
24	A'	723	686	1.86
25	A'	423	402	0.53
26	A'	277	263	2.37
27	A'	199	189	0.46
28	A"	3168	3008	26.44
29	A"	3062	2907	18.57
30	A"	1537	1459	6.78
31	A"	1317	1251	0.24
32	A"	1113	1057	3.28
33	A"	1055	1001	9.77
34	A"	1004	953	2.29
35	A"	935	887	45.48
36	A"	842	800	2.22
37	A"	770	731	1.78
38	A"	633	601	25.27
39	A"	408	388	0.01
40	A"	331	314	0.00
41	A"	120	114	0.22
42	A"	81	77	0.28

Atom	x (Å)	y (Å)	z (Å)
H1	-2.049	1.259	0.000
C2	-1.222	0.551	0.000
H3	0.026	2.196	0.000
C4	0.000	1.107	0.000
H5	1.397	-0.583	0.000
C6	1.319	0.497	0.000
H7	3.423	0.752	0.000
H8	2.422	2.304	0.000
C9	2.445	1.219	0.000
H10	-2.368	-0.983	0.867
H11	-2.368	-0.983	-0.867
C12	-1.702	-0.869	0.000
H13	-1.223	-2.967	0.000
H14	-0.058	-1.985	-0.886
H15	-0.058	-1.985	0.886
C16	-0.697	-2.009	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0890	2.2768	2.0547	3.9072	3.4534	5.4951	4.5913	4.4938	2.4249	2.4249	2.1561	4.3065	3.9084	3.9084	3.5371
C2	1.0890		2.0644	1.3422	2.8533	2.5413	4.6484	4.0431	3.7263	2.1021	2.1021	1.4993	3.5186	2.9279	2.9279	2.6138
H3	2.2768	2.0644		1.0890	3.0984	2.1352	3.6908	2.3981	2.6085	4.0727	4.0727	3.5186	5.3122	4.2749	4.2749	4.2671
C4	2.0547	1.3422	1.0890		2.1925	1.4536	3.4410	2.7014	2.4471	3.2751	3.2751	2.6083	4.2542	3.2175	3.2175	3.1937
H5	3.9072	2.8533	3.0984	2.1925		1.0825	2.4259	3.0637	2.0840	3.8834	3.8834	3.1123	3.5423	2.2063	2.2063	2.5336
C6	3.4534	2.5413	2.1352	1.4536	1.0825		2.1187	2.1172	1.3369	4.0662	4.0662	3.3159	4.2969	2.9737	2.9737	3.2166
H7	5.4951	4.6484	3.6908	3.4410	2.4259	2.1187		1.8472	1.0837	6.1062	6.1062	5.3751	5.9507	4.5156	4.5156	4.9593
H8	4.5913	4.0431	2.3981	2.7014	3.0637	2.1172	1.8472		1.0861	5.8733	5.8733	5.2036	6.4089	5.0334	5.0334	5.3231
C9	4.4938	3.7263	2.6085	2.4471	2.0840	1.3369	1.0837	1.0861		5.3623	5.3623	4.6427	5.5652	4.1608	4.1608	4.5043
H10	2.4249	2.1021	4.0727	3.2751	3.8834	4.0662	6.1062	5.8733	5.3623		1.7336	1.0985	2.4493	3.0675	2.5176	2.1436
H11	2.4249	2.1021	4.0727	3.2751	3.8834	4.0662	6.1062	5.8733	5.3623	1.7336		1.0985	2.4493	2.5176	3.0675	2.1436
C12	2.1561	1.4993	3.5186	2.6083	3.1123	3.3159	5.3751	5.2036	4.6427	1.0985	1.0985		2.1526	2.1760	2.1760	1.5204
H13	4.3065	3.5186	5.3122	4.2542	3.5423	4.2969	5.9507	6.4089	5.5652	2.4493	2.4493	2.1526		1.7623	1.7623	1.0928
H14	3.9084	2.9279	4.2749	3.2175	2.2063	2.9737	4.5156	5.0334	4.1608	3.0675	2.5176	2.1760	1.7623		1.7714	1.0924
H15	3.9084	2.9279	4.2749	3.2175	2.2063	2.9737	4.5156	5.0334	4.1608	2.5176	3.0675	2.1760	1.7623	1.7714		1.0924
C16	3.5371	2.6138	4.2671	3.1937	2.5336	3.2166	4.9593	5.3231	4.5043	2.1436	2.1436	1.5204	1.0928	1.0924	1.0924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	114.979	H1	C2	C12	111.840
C2	C4	H3	115.846	C2	C4	C6	130.695
C2	C12	H10	107.016	C2	C12	H11	107.016
C2	C12	C16	119.898	H3	C4	C6	113.458
C4	C2	C12	133.181	C4	C6	H5	118.937
C4	C6	C9	122.499	H5	C6	C9	118.564
C6	C9	H7	121.814	C6	C9	H8	121.467
H7	C9	H8	116.719	H10	C12	H11	104.195
H10	C12	C16	108.807	H11	C12	C16	108.807
C12	C16	H13	109.844	C12	C16	H14	111.733
C12	C16	H15	111.733	H13	C16	H14	107.502
H13	C16	H15	107.502	H14	C16	H15	108.344

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

using model chemistry: B1B95/6-31G*

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	H	0.146
2	C	-0.145
3	H	0.143
4	C	-0.155
5	H	0.154
6	C	-0.083
7	H	0.159
8	H	0.157
9	C	-0.390
10	H	0.172
11	H	0.172
12	C	-0.337
13	H	0.165
14	H	0.172
15	H	0.172
16	C	-0.503

	x	y	z	Total
	-0.527	-0.450	0.000	0.693
CHELPG
AIM
ESP

	x	y	z
x	14.647	2.619	0.000
y	2.619	10.003	0.000
z	0.000	0.000	5.178

<r²>	217.864
(<r²>)^1/2	14.760

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

using model chemistry: B1B95/6-31G*

States and conformations

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