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	hartrees
Energy at 0K	-234.568406
Energy at 298.15K	-234.578022
HF Energy	-234.568406
Nuclear repulsion energy	210.928311

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3119	8.46
2	A	3052	3041	5.90
3	A	3035	3025	37.81
4	A	2986	2976	21.34
5	A	2922	2912	9.49
6	A	1641	1636	6.70
7	A	1444	1439	2.83
8	A	1416	1412	1.50
9	A	1317	1313	0.36
10	A	1294	1289	0.75
11	A	1209	1205	0.00
12	A	1062	1059	0.01
13	A	1000	997	7.00
14	A	973	970	3.01
15	A	925	921	1.36
16	A	912	908	18.21
17	A	768	765	0.36
18	A	614	612	7.04
19	A	404	403	0.02
20	A	339	338	0.07
21	A	99	98	0.05
22	A	72	72	0.07
23	B	3129	3119	29.29
24	B	3052	3041	9.04
25	B	3035	3025	14.29
26	B	2970	2960	11.11
27	B	2924	2914	32.53
28	B	1644	1638	29.70
29	B	1459	1454	6.95
30	B	1421	1417	0.24
31	B	1298	1294	0.51
32	B	1278	1273	0.92
33	B	1248	1244	3.80
34	B	1145	1142	1.52
35	B	1003	999	23.63
36	B	938	935	3.62
37	B	913	910	62.14
38	B	900	897	1.45
39	B	647	645	21.11
40	B	428	427	2.20
41	B	216	215	0.19
42	B	115	114	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.653	-0.287
C2	0.423	-0.653	-0.287
C3	0.423	1.900	-0.337
C4	-0.423	-1.900	-0.337
C5	0.440	2.864	0.590
C6	-0.440	-2.864	0.590
H7	-1.091	0.632	-1.163
H8	-1.068	0.671	0.602
H9	1.091	-0.632	-1.163
H10	1.068	-0.671	0.602
H11	1.075	1.996	-1.210
H12	-1.075	-1.996	-1.210
H13	1.080	3.739	0.494
H14	-0.190	2.813	1.478
H15	-1.080	-3.739	0.494
H16	0.190	-2.813	1.478

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5570	1.5076	2.5538	2.5295	3.6246	1.1022	1.0983	2.1709	2.1837	2.2134	2.8803	3.5193	2.7986	4.5088	3.9377
C2	1.5570		2.5538	1.5076	3.6246	2.5295	2.1709	2.1837	1.1022	1.0983	2.8803	2.2134	4.5088	3.9377	3.5193	2.7986
C3	1.5076	2.5538		3.8930	1.3370	4.9291	2.1410	2.1482	2.7456	2.8124	1.0936	4.2643	2.1216	2.1221	5.8942	5.0557
C4	2.5538	1.5076	3.8930		4.9291	1.3370	2.7456	2.8124	2.1410	2.1482	4.2643	1.0936	5.8942	5.0557	2.1216	2.1221
C5	2.5295	3.6246	1.3370	4.9291		5.7946	3.2246	2.6608	3.9642	3.5904	2.0963	5.3990	1.0880	1.0900	6.7756	5.7512
C6	3.6246	2.5295	4.9291	1.3370	5.7946		3.9642	3.5904	3.2246	2.6608	5.3990	2.0963	6.7756	5.7512	1.0880	1.0900
H7	1.1022	2.1709	2.1410	2.7456	3.2246	3.9642		1.7662	2.5214	3.0783	2.5602	2.6281	4.1362	3.5420	4.6739	4.5258
H8	1.0983	2.1837	2.1482	2.8124	2.6608	3.5904	1.7662		3.0783	2.5228	3.1033	3.2247	3.7458	2.4747	4.4114	3.8065
H9	2.1709	1.1022	2.7456	2.1410	3.9642	3.2246	2.5214	3.0783		1.7662	2.6281	2.5602	4.6739	4.5258	4.1362	3.5420
H10	2.1837	1.0983	2.8124	2.1482	3.5904	2.6608	3.0783	2.5228	1.7662		3.2247	3.1033	4.4114	3.8065	3.7458	2.4747
H11	2.2134	2.8803	1.0936	4.2643	2.0963	5.3990	2.5602	3.1033	2.6281	3.2247		4.5340	2.4368	3.0808	6.3583	5.5797
H12	2.8803	2.2134	4.2643	1.0936	5.3990	2.0963	2.6281	3.2247	2.5602	3.1033	4.5340		6.3583	5.5797	2.4368	3.0808
H13	3.5193	4.5088	2.1216	5.8942	1.0880	6.7756	4.1362	3.7458	4.6739	4.4114	2.4368	6.3583		1.8540	7.7828	6.6847
H14	2.7986	3.9377	2.1221	5.0557	1.0900	5.7512	3.5420	2.4747	4.5258	3.8065	3.0808	5.5797	1.8540		6.6847	5.6388
H15	4.5088	3.5193	5.8942	2.1216	6.7756	1.0880	4.6739	4.4114	4.1362	3.7458	6.3583	2.4368	7.7828	6.6847		1.8540
H16	3.9377	2.7986	5.0557	2.1221	5.7512	1.0900	4.5258	3.8065	3.5420	2.4747	5.5797	3.0808	6.6847	5.6388	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.878	C1	C2	H9	108.233
C1	C2	H10	109.443	C1	C3	C5	125.446
C1	C3	H11	115.709	C2	C1	C3	112.878
C2	C1	H7	108.233	C2	C1	H8	109.443
C2	C4	C6	125.446	C2	C4	H12	115.709
C3	C1	H7	109.261	C3	C1	H8	110.059
C3	C5	H13	121.715	C3	C5	H14	121.601
C4	C2	H9	109.261	C4	C2	H10	110.059
C4	C6	H15	121.715	C4	C6	H16	121.601
C5	C3	H11	118.843	C6	C4	H12	118.843
H7	C1	H8	106.765	H9	C2	H10	106.765
H13	C5	H14	116.684	H15	C6	H16	116.684

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

using model chemistry: BLYP/aug-cc-pVTZ

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	0.052
2	C	0.052
3	C	-0.082
4	C	-0.082
5	C	-0.836
6	C	-0.836
7	H	0.149
8	H	0.068
9	H	0.149
10	H	0.068
11	H	0.240
12	H	0.240
13	H	0.323
14	H	0.086
15	H	0.323
16	H	0.086

	x	y	z	Total
	0.000	0.000	-0.279	0.279
CHELPG
AIM
ESP

	x	y	z
x	9.911	1.197	0.000
y	1.197	15.858	0.000
z	0.000	0.000	11.046

<r²>	258.995
(<r²>)^1/2	16.093

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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