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	hartrees
Energy at 0K	-234.336469
Energy at 298.15K	-234.346042
HF Energy	-234.336469
Nuclear repulsion energy	211.305968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3121	8.58
2	A	3064	3036	2.48
3	A	3049	3021	43.04
4	A	3009	2982	20.68
5	A	2938	2911	8.03
6	A	1659	1644	6.40
7	A	1427	1414	3.07
8	A	1396	1384	2.80
9	A	1309	1297	0.20
10	A	1278	1267	1.40
11	A	1201	1190	0.07
12	A	1058	1048	0.02
13	A	1008	999	0.86
14	A	993	984	10.08
15	A	921	913	0.14
16	A	897	889	18.42
17	A	762	755	0.46
18	A	617	612	8.02
19	A	403	399	0.01
20	A	338	335	0.13
21	A	96	95	0.03
22	A	72	72	0.03
23	B	3149	3121	29.38
24	B	3063	3036	8.95
25	B	3048	3020	15.61
26	B	2992	2965	7.88
27	B	2942	2915	37.92
28	B	1663	1648	22.06
29	B	1441	1428	9.51
30	B	1400	1387	0.22
31	B	1284	1272	1.19
32	B	1266	1255	0.38
33	B	1224	1213	1.18
34	B	1141	1130	3.05
35	B	995	986	24.05
36	B	932	924	6.76
37	B	909	901	0.22
38	B	898	890	63.52
39	B	643	637	22.45
40	B	425	421	1.80
41	B	212	210	0.21
42	B	114	113	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.649	-0.296
C2	0.422	-0.649	-0.296
C3	0.422	1.891	-0.339
C4	-0.422	-1.891	-0.339
C5	0.441	2.844	0.600
C6	-0.441	-2.844	0.600
H7	-1.092	0.629	-1.177
H8	-1.072	0.664	0.595
H9	1.092	-0.629	-1.177
H10	1.072	-0.664	0.595
H11	1.077	1.993	-1.214
H12	-1.077	-1.993	-1.214
H13	1.083	3.723	0.514
H14	-0.193	2.779	1.489
H15	-1.083	-3.723	0.514
H16	0.193	-2.779	1.489

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5485	1.5023	2.5399	2.5229	3.6059	1.1067	1.1027	2.1684	2.1793	2.2135	2.8729	3.5176	2.7887	4.4953	3.9137
C2	1.5485		2.5399	1.5023	3.6059	2.5229	2.1684	2.1793	1.1067	1.1027	2.8729	2.2135	4.4953	3.9137	3.5176	2.7887
C3	1.5023	2.5399		3.8743	1.3381	4.9033	2.1412	2.1474	2.7385	2.7961	1.0983	4.2542	2.1268	2.1240	5.8744	5.0202
C4	2.5399	1.5023	3.8743		4.9033	1.3381	2.7385	2.7961	2.1412	2.1474	4.2542	1.0983	5.8744	5.0202	2.1268	2.1240
C5	2.5229	3.6059	1.3381	4.9033		5.7558	3.2264	2.6539	3.9551	3.5638	2.1026	5.3845	1.0923	1.0944	6.7422	5.6985
C6	3.6059	2.5229	4.9033	1.3381	5.7558		3.9551	3.5638	3.2264	2.6539	5.3845	2.1026	6.7422	5.6985	1.0923	1.0944
H7	1.1067	2.1684	2.1412	2.7385	3.2264	3.9551		1.7723	2.5201	3.0810	2.5624	2.6226	4.1427	3.5408	4.6694	4.5141
H8	1.1027	2.1793	2.1474	2.7961	2.6539	3.5638	1.7723		3.0810	2.5217	3.1085	3.2144	3.7435	2.4593	4.3874	3.7753
H9	2.1684	1.1067	2.7385	2.1412	3.9551	3.2264	2.5201	3.0810		1.7723	2.6226	2.5624	4.6694	4.5141	4.1427	3.5408
H10	2.1793	1.1027	2.7961	2.1474	3.5638	2.6539	3.0810	2.5217	1.7723		3.2144	3.1085	4.3874	3.7753	3.7435	2.4593
H11	2.2135	2.8729	1.0983	4.2542	2.1026	5.3845	2.5624	3.1085	2.6226	3.2144		4.5311	2.4458	3.0893	6.3507	5.5558
H12	2.8729	2.2135	4.2542	1.0983	5.3845	2.1026	2.6226	3.2144	2.5624	3.1085	4.5311		6.3507	5.5558	2.4458	3.0893
H13	3.5176	4.4953	2.1268	5.8744	1.0923	6.7422	4.1427	3.7435	4.6694	4.3874	2.4458	6.3507		1.8633	7.7551	6.6350
H14	2.7887	3.9137	2.1240	5.0202	1.0944	5.6985	3.5408	2.4593	4.5141	3.7753	3.0893	5.5558	1.8633		6.6350	5.5718
H15	4.4953	3.5176	5.8744	2.1268	6.7422	1.0923	4.6694	4.3874	4.1427	3.7435	6.3507	2.4458	7.7551	6.6350		1.8633
H16	3.9137	2.7887	5.0202	2.1240	5.6985	1.0944	4.5141	3.7753	3.5408	2.4593	5.5558	3.0893	6.6350	5.5718	1.8633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.715	C1	C2	H9	108.361
C1	C2	H10	109.420	C1	C3	C5	125.201
C1	C3	H11	115.810	C2	C1	C3	112.715
C2	C1	H7	108.361	C2	C1	H8	109.420
C2	C4	C6	125.201	C2	C4	H12	115.810
C3	C1	H7	109.378	C3	C1	H8	110.101
C3	C5	H13	121.778	C3	C5	H14	121.337
C4	C2	H9	109.378	C4	C2	H10	110.101
C4	C6	H15	121.778	C4	C6	H16	121.337
C5	C3	H11	118.984	C6	C4	H12	118.984
H7	C1	H8	106.670	H9	C2	H10	106.670
H13	C5	H14	116.885	H15	C6	H16	116.885

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: PBEPBE/6-311G**

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	-0.239
2	C	-0.239
3	C	-0.133
4	C	-0.133
5	C	-0.212
6	C	-0.212
7	H	0.135
8	H	0.129
9	H	0.135
10	H	0.129
11	H	0.101
12	H	0.101
13	H	0.113
14	H	0.106
15	H	0.113
16	H	0.106

	x	y	z	Total
	0.000	0.000	-0.268	0.268
CHELPG
AIM
ESP

	x	y	z
x	7.975	1.607	0.000
y	1.607	14.049	0.000
z	0.000	0.000	9.757

<r²>	256.279
(<r²>)^1/2	16.009

All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)