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	hartrees
Energy at 0K	-233.248193
Energy at 298.15K	-233.257989
HF Energy	-233.248193
Nuclear repulsion energy	212.120878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3113	8.05
2	A	3158	3035	0.00
3	A	3147	3025	35.11
4	A	3116	2995	9.24
5	A	3040	2922	6.11
6	A	1719	1653	5.93
7	A	1529	1470	2.55
8	A	1496	1438	3.61
9	A	1374	1321	1.64
10	A	1359	1307	0.49
11	A	1280	1230	0.67
12	A	1118	1074	0.02
13	A	1045	1005	5.29
14	A	1015	976	2.86
15	A	978	940	12.40
16	A	962	924	11.01
17	A	802	771	1.08
18	A	640	615	8.63
19	A	431	415	0.01
20	A	352	338	0.18
21	A	92	89	0.01
22	A	69	67	0.01
23	B	3239	3113	26.59
24	B	3158	3035	8.43
25	B	3145	3023	9.00
26	B	3097	2977	4.34
27	B	3045	2927	31.83
28	B	1722	1655	12.44
29	B	1540	1480	13.75
30	B	1499	1441	0.16
31	B	1366	1313	1.27
32	B	1343	1290	0.04
33	B	1315	1264	0.37
34	B	1201	1154	5.14
35	B	1046	1006	20.20
36	B	987	949	7.16
37	B	970	932	98.14
38	B	936	900	0.50
39	B	675	649	29.29
40	B	445	427	1.19
41	B	228	219	0.24
42	B	107	102	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	0.647	-0.311
C2	0.431	-0.647	-0.311
C3	0.431	1.882	-0.350
C4	-0.431	-1.882	-0.350
C5	0.498	2.790	0.622
C6	-0.498	-2.790	0.622
H7	-1.094	0.626	-1.189
H8	-1.065	0.653	0.585
H9	1.094	-0.626	-1.189
H10	1.065	-0.653	0.585
H11	1.047	1.998	-1.243
H12	-1.047	-1.998	-1.243
H13	1.148	3.658	0.554
H14	-0.102	2.700	1.525
H15	-1.148	-3.658	0.554
H16	0.102	-2.700	1.525

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5555	1.5066	2.5295	2.5149	3.5621	1.1006	1.0967	2.1722	2.1751	2.2093	2.8721	3.5076	2.7733	4.4489	3.8545
C2	1.5555		2.5295	1.5066	3.5621	2.5149	2.1722	2.1751	1.1006	1.0967	2.8721	2.2093	4.4489	3.8545	3.5076	2.7733
C3	1.5066	2.5295		3.8615	1.3320	4.8617	2.1462	2.1496	2.7264	2.7755	1.0909	4.2475	2.1175	2.1141	5.8308	4.9617
C4	2.5295	1.5066	3.8615		4.8617	1.3320	2.7264	2.7755	2.1462	2.1496	4.2475	1.0909	5.8308	4.9617	2.1175	2.1141
C5	2.5149	3.5621	1.3320	4.8617		5.6682	3.2398	2.6472	3.9123	3.4900	2.0991	5.3661	1.0863	1.0877	6.6548	5.5778
C6	3.5621	2.5149	4.8617	1.3320	5.6682		3.9123	3.4900	3.2398	2.6472	5.3661	2.0991	6.6548	5.5778	1.0863	1.0877
H7	1.1006	2.1722	2.1462	2.7264	3.2398	3.9123		1.7745	2.5202	3.0728	2.5435	2.6256	4.1536	3.5569	4.6252	4.4564
H8	1.0967	2.1751	2.1496	2.7755	2.6472	3.4900	1.7745		3.0728	2.4984	3.0999	3.2208	3.7312	2.4494	4.3121	3.6729
H9	2.1722	1.1006	2.7264	2.1462	3.9123	3.2398	2.5202	3.0728		1.7745	2.6256	2.5435	4.6252	4.4564	4.1536	3.5569
H10	2.1751	1.0967	2.7755	2.1496	3.4900	2.6472	3.0728	2.4984	1.7745		3.2208	3.0999	4.3121	3.6729	3.7312	2.4494
H11	2.2093	2.8721	1.0909	4.2475	2.0991	5.3661	2.5435	3.0999	2.6256	3.2208		4.5125	2.4476	3.0779	6.3276	5.5345
H12	2.8721	2.2093	4.2475	1.0909	5.3661	2.0991	2.6256	3.2208	2.5435	3.0999	4.5125		6.3276	5.5345	2.4476	3.0779
H13	3.5076	4.4489	2.1175	5.8308	1.0863	6.6548	4.1536	3.7312	4.6252	4.3121	2.4476	6.3276		1.8501	7.6672	6.5160
H14	2.7733	3.8545	2.1141	4.9617	1.0877	5.5778	3.5569	2.4494	4.4564	3.6729	3.0779	5.5345	1.8501		6.5160	5.4038
H15	4.4489	3.5076	5.8308	2.1175	6.6548	1.0863	4.6252	4.3121	4.1536	3.7312	6.3276	2.4476	7.6672	6.5160		1.8501
H16	3.8545	2.7733	4.9617	2.1141	5.5778	1.0877	4.4564	3.6729	3.5569	2.4494	5.5345	3.0779	6.5160	5.4038	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.385	C1	C2	H9	108.524
C1	C2	H10	108.965	C1	C3	C5	124.625
C1	C3	H11	115.612	C2	C1	C3	111.385
C2	C1	H7	108.524	C2	C1	H8	108.965
C2	C4	C6	124.625	C2	C4	H12	115.612
C3	C1	H7	109.829	C3	C1	H8	110.329
C3	C5	H13	121.906	C3	C5	H14	121.455
C4	C2	H9	109.829	C4	C2	H10	110.329
C4	C6	H15	121.906	C4	C6	H16	121.455
C5	C3	H11	119.749	C6	C4	H12	119.749
H7	C1	H8	107.717	H9	C2	H10	107.717
H13	C5	H14	116.639	H15	C6	H16	116.639

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

using model chemistry: B3PW91/3-21G

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	-0.469
2	C	-0.469
3	C	-0.177
4	C	-0.177
5	C	-0.421
6	C	-0.421
7	H	0.223
8	H	0.228
9	H	0.223
10	H	0.228
11	H	0.207
12	H	0.207
13	H	0.206
14	H	0.202
15	H	0.206
16	H	0.202

	x	y	z	Total
	0.000	0.000	-0.204	0.204
CHELPG
AIM
ESP

	x	y	z
x	6.192	1.957	0.000
y	1.957	11.496	0.000
z	0.000	0.000	8.539

<r²>	251.774
(<r²>)^1/2	15.867

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

using model chemistry: B3PW91/3-21G

States and conformations

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