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	hartrees
Energy at 0K	-233.274419
Energy at 298.15K	-233.284228
HF Energy	-233.274419
Nuclear repulsion energy	212.545497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3259	3095	7.30
2	A	3177	3017	0.09
3	A	3166	3007	32.37
4	A	3135	2977	9.42
5	A	3059	2904	5.55
6	A	1733	1646	6.01
7	A	1537	1459	2.80
8	A	1504	1428	3.80
9	A	1383	1314	1.59
10	A	1367	1298	0.49
11	A	1288	1223	0.68
12	A	1124	1068	0.02
13	A	1053	1000	5.02
14	A	1027	975	2.86
15	A	987	937	14.69
16	A	970	921	8.93
17	A	806	766	1.06
18	A	645	612	8.73
19	A	435	413	0.01
20	A	355	337	0.17
21	A	91	87	0.01
22	A	69	66	0.01
23	B	3259	3095	24.77
24	B	3177	3016	8.02
25	B	3165	3005	7.98
26	B	3115	2958	3.84
27	B	3064	2910	31.13
28	B	1736	1648	12.31
29	B	1547	1469	14.42
30	B	1507	1432	0.21
31	B	1373	1304	1.31
32	B	1350	1282	0.02
33	B	1322	1255	0.58
34	B	1209	1148	5.29
35	B	1054	1001	19.57
36	B	993	943	9.98
37	B	980	930	99.29
38	B	945	897	0.44
39	B	680	646	29.96
40	B	447	424	1.15
41	B	229	218	0.26
42	B	106	101	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.431	0.645	-0.313
C2	0.431	-0.645	-0.313
C3	0.431	1.877	-0.351
C4	-0.431	-1.877	-0.351
C5	0.503	2.778	0.625
C6	-0.503	-2.778	0.625
H7	-1.093	0.624	-1.190
H8	-1.063	0.651	0.582
H9	1.093	-0.624	-1.190
H10	1.063	-0.651	0.582
H11	1.043	1.997	-1.245
H12	-1.043	-1.997	-1.245
H13	1.154	3.644	0.559
H14	-0.092	2.683	1.528
H15	-1.154	-3.644	0.559
H16	0.092	-2.683	1.528

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5522	1.5043	2.5231	2.5100	3.5502	1.0990	1.0953	2.1689	2.1710	2.2064	2.8681	3.5016	2.7668	4.4359	3.8393
C2	1.5522		2.5231	1.5043	3.5502	2.5100	2.1689	2.1710	1.0990	1.0953	2.8681	2.2064	4.4359	3.8393	3.5016	2.7668
C3	1.5043	2.5231		3.8526	1.3299	4.8476	2.1437	2.1466	2.7204	2.7681	1.0893	4.2407	2.1142	2.1105	5.8157	4.9442
C4	2.5231	1.5043	3.8526		4.8476	1.3299	2.7204	2.7681	2.1437	2.1466	4.2407	1.0893	5.8157	4.9442	2.1142	2.1105
C5	2.5100	3.5502	1.3299	4.8476		5.6466	3.2370	2.6421	3.9009	3.4746	2.0964	5.3561	1.0846	1.0861	6.6324	5.5507
C6	3.5502	2.5100	4.8476	1.3299	5.6466		3.9009	3.4746	3.2370	2.6421	5.3561	2.0964	6.6324	5.5507	1.0846	1.0861
H7	1.0990	2.1689	2.1437	2.7204	3.2370	3.9009		1.7723	2.5170	3.0681	2.5390	2.6227	4.1497	3.5533	4.6129	4.4419
H8	1.0953	2.1710	2.1466	2.7681	2.6421	3.4746	1.7723		3.0681	2.4931	3.0956	3.2170	3.7244	2.4429	4.2956	3.6531
H9	2.1689	1.0990	2.7204	2.1437	3.9009	3.2370	2.5170	3.0681		1.7723	2.6227	2.5390	4.6129	4.4419	4.1497	3.5533
H10	2.1710	1.0953	2.7681	2.1466	3.4746	2.6421	3.0681	2.4931	1.7723		3.2170	3.0956	4.2956	3.6531	3.7244	2.4429
H11	2.2064	2.8681	1.0893	4.2407	2.0964	5.3561	2.5390	3.0956	2.6227	3.2170		4.5060	2.4446	3.0733	6.3163	5.5224
H12	2.8681	2.2064	4.2407	1.0893	5.3561	2.0964	2.6227	3.2170	2.5390	3.0956	4.5060		6.3163	5.5224	2.4446	3.0733
H13	3.5016	4.4359	2.1142	5.8157	1.0846	6.6324	4.1497	3.7244	4.6129	4.2956	2.4446	6.3163		1.8476	7.6439	6.4880
H14	2.7668	3.8393	2.1105	4.9442	1.0861	5.5507	3.5533	2.4429	4.4419	3.6531	3.0733	5.5224	1.8476		6.4880	5.3694
H15	4.4359	3.5016	5.8157	2.1142	6.6324	1.0846	4.6129	4.2956	4.1497	3.7244	6.3163	2.4446	7.6439	6.4880		1.8476
H16	3.8393	2.7668	4.9442	2.1105	5.5507	1.0861	4.4419	3.6531	3.5533	2.4429	5.5224	3.0733	6.4880	5.3694	1.8476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.264	C1	C2	H9	108.575
C1	C2	H10	108.949	C1	C3	C5	124.542
C1	C3	H11	115.648	C2	C1	C3	111.264
C2	C1	H7	108.575	C2	C1	H8	108.949
C2	C4	C6	124.542	C2	C4	H12	115.648
C3	C1	H7	109.885	C3	C1	H8	110.337
C3	C5	H13	121.907	C3	C5	H14	121.416
C4	C2	H9	109.885	C4	C2	H10	110.337
C4	C6	H15	121.907	C4	C6	H16	121.416
C5	C3	H11	119.794	C6	C4	H12	119.794
H7	C1	H8	107.742	H9	C2	H10	107.742
H13	C5	H14	116.677	H15	C6	H16	116.677

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

using model chemistry: mPW1PW91/3-21G*

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	-0.478
2	C	-0.478
3	C	-0.183
4	C	-0.183
5	C	-0.427
6	C	-0.427
7	H	0.228
8	H	0.232
9	H	0.228
10	H	0.232
11	H	0.213
12	H	0.213
13	H	0.210
14	H	0.206
15	H	0.210
16	H	0.206

	x	y	z	Total
	0.000	0.000	-0.200	0.200
CHELPG
AIM
ESP

	x	y	z
x	6.146	1.953	0.000
y	1.953	11.356	0.000
z	0.000	0.000	8.529

<r²>	250.486
(<r²>)^1/2	15.827

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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