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	hartrees
Energy at 0K	-234.271276
Energy at 298.15K	-234.280801
HF Energy	-234.271276
Nuclear repulsion energy	210.899995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3117	9.11
2	A	3087	3036	3.60
3	A	3065	3014	42.70
4	A	3025	2975	20.66
5	A	2947	2899	9.76
6	A	1682	1654	4.82
7	A	1456	1432	2.08
8	A	1423	1400	1.75
9	A	1330	1308	0.41
10	A	1294	1273	1.61
11	A	1216	1196	0.22
12	A	1067	1049	0.00
13	A	1015	998	0.76
14	A	998	981	9.07
15	A	930	914	0.01
16	A	892	877	16.50
17	A	768	756	0.56
18	A	618	608	6.83
19	A	403	396	0.00
20	A	338	333	0.12
21	A	97	95	0.03
22	A	72	71	0.02
23	B	3169	3117	31.09
24	B	3087	3036	9.40
25	B	3064	3014	17.39
26	B	3009	2959	7.83
27	B	2951	2902	38.97
28	B	1685	1657	16.51
29	B	1470	1446	6.24
30	B	1426	1403	0.12
31	B	1300	1278	0.95
32	B	1281	1260	0.39
33	B	1238	1217	3.71
34	B	1155	1136	2.68
35	B	1000	984	19.26
36	B	941	926	6.95
37	B	919	903	0.26
38	B	892	877	58.27
39	B	642	631	18.10
40	B	424	417	1.86
41	B	211	208	0.19
42	B	111	109	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.649	-0.294
C2	0.423	-0.649	-0.294
C3	0.423	1.892	-0.340
C4	-0.423	-1.892	-0.340
C5	0.445	2.850	0.599
C6	-0.445	-2.850	0.599
H7	-1.098	0.626	-1.175
H8	-1.073	0.664	0.600
H9	1.098	-0.626	-1.175
H10	1.073	-0.664	0.600
H11	1.079	1.990	-1.219
H12	-1.079	-1.990	-1.219
H13	1.089	3.731	0.513
H14	-0.189	2.791	1.492
H15	-1.089	-3.731	0.513
H16	0.189	-2.791	1.492

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5502	1.5045	2.5417	2.5287	3.6116	1.1095	1.1051	2.1716	2.1823	2.2162	2.8727	3.5263	2.7985	4.5033	3.9244
C2	1.5502		2.5417	1.5045	3.6116	2.5287	2.1716	2.1823	1.1095	1.1051	2.8727	2.2162	4.5033	3.9244	3.5263	2.7985
C3	1.5045	2.5417		3.8775	1.3421	4.9116	2.1474	2.1521	2.7371	2.7999	1.1006	4.2545	2.1338	2.1311	5.8850	5.0344
C4	2.5417	1.5045	3.8775		4.9116	1.3421	2.7371	2.7999	2.1474	2.1521	4.2545	1.1006	5.8850	5.0344	2.1338	2.1311
C5	2.5287	3.6116	1.3421	4.9116		5.7693	3.2357	2.6613	3.9570	3.5699	2.1086	5.3903	1.0949	1.0967	6.7580	5.7174
C6	3.6116	2.5287	4.9116	1.3421	5.7693		3.9570	3.5699	3.2357	2.6613	5.3903	2.1086	6.7580	5.7174	1.0949	1.0967
H7	1.1095	2.1716	2.1474	2.7371	3.2357	3.9570		1.7754	2.5273	3.0863	2.5693	2.6168	4.1555	3.5529	4.6724	4.5217
H8	1.1051	2.1823	2.1521	2.7999	2.6613	3.5699	1.7754		3.0863	2.5233	3.1143	3.2176	3.7535	2.4701	4.3957	3.7850
H9	2.1716	1.1095	2.7371	2.1474	3.9570	3.2357	2.5273	3.0863		1.7754	2.6168	2.5693	4.6724	4.5217	4.1555	3.5529
H10	2.1823	1.1051	2.7999	2.1521	3.5699	2.6613	3.0863	2.5233	1.7754		3.2176	3.1143	4.3957	3.7850	3.7535	2.4701
H11	2.2162	2.8727	1.1006	4.2545	2.1086	5.3903	2.5693	3.1143	2.6168	3.2176		4.5281	2.4551	3.0981	6.3586	5.5679
H12	2.8727	2.2162	4.2545	1.1006	5.3903	2.1086	2.6168	3.2176	2.5693	3.1143	4.5281		6.3586	5.5679	2.4551	3.0981
H13	3.5263	4.5033	2.1338	5.8850	1.0949	6.7580	4.1555	3.7535	4.6724	4.3957	2.4551	6.3586		1.8645	7.7733	6.6564
H14	2.7985	3.9244	2.1311	5.0344	1.0967	5.7174	3.5529	2.4701	4.5217	3.7850	3.0981	5.5679	1.8645		6.6564	5.5953
H15	4.5033	3.5263	5.8850	2.1338	6.7580	1.0949	4.6724	4.3957	4.1555	3.7535	6.3586	2.4551	7.7733	6.6564		1.8645
H16	3.9244	2.7985	5.0344	2.1311	5.7174	1.0967	4.5217	3.7850	3.5529	2.4701	5.5679	3.0981	6.6564	5.5953	1.8645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.613	C1	C2	H9	108.333
C1	C2	H10	109.399	C1	C3	C5	125.237
C1	C3	H11	115.717	C2	C1	C3	112.613
C2	C1	H7	108.333	C2	C1	H8	109.399
C2	C4	C6	125.237	C2	C4	H12	115.717
C3	C1	H7	109.543	C3	C1	H8	110.174
C3	C5	H13	121.904	C3	C5	H14	121.497
C4	C2	H9	109.543	C4	C2	H10	110.174
C4	C6	H15	121.904	C4	C6	H16	121.497
C5	C3	H11	119.039	C6	C4	H12	119.039
H7	C1	H8	106.582	H9	C2	H10	106.582
H13	C5	H14	116.598	H15	C6	H16	116.598

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

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	-0.338
2	C	-0.338
3	C	-0.047
4	C	-0.047
5	C	-0.359
6	C	-0.359
7	H	0.158
8	H	0.161
9	H	0.158
10	H	0.161
11	H	0.132
12	H	0.132
13	H	0.148
14	H	0.145
15	H	0.148
16	H	0.145

	x	y	z	Total
	0.000	0.000	-0.263	0.263
CHELPG
AIM
ESP

	x	y	z
x	6.996	1.844	0.000
y	1.844	13.014	0.000
z	0.000	0.000	8.940

<r²>	256.608
(<r²>)^1/2	16.019

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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