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	hartrees
Energy at 0K	-234.521800
Energy at 298.15K	-234.531501
HF Energy	-234.521800
Nuclear repulsion energy	212.035506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3248	3107	9.13
2	A	3166	3029	1.83
3	A	3147	3011	43.38
4	A	3104	2970	22.83
5	A	3028	2897	10.26
6	A	1738	1663	4.98
7	A	1503	1438	2.45
8	A	1467	1403	2.17
9	A	1380	1320	0.52
10	A	1332	1275	1.31
11	A	1253	1199	0.19
12	A	1100	1052	0.02
13	A	1047	1001	0.85
14	A	1035	990	9.20
15	A	956	915	0.40
16	A	938	897	18.67
17	A	789	754	0.51
18	A	636	608	7.20
19	A	414	396	0.00
20	A	348	332	0.12
21	A	99	95	0.02
22	A	74	71	0.02
23	B	3248	3107	30.84
24	B	3165	3028	10.65
25	B	3147	3010	15.88
26	B	3088	2954	7.62
27	B	3031	2900	41.04
28	B	1741	1665	15.40
29	B	1516	1450	7.20
30	B	1469	1405	0.08
31	B	1339	1281	0.74
32	B	1322	1265	0.12
33	B	1281	1225	3.35
34	B	1189	1137	2.53
35	B	1038	993	20.07
36	B	969	927	5.22
37	B	942	901	1.78
38	B	938	898	64.67
39	B	663	634	18.51
40	B	435	416	1.83
41	B	217	207	0.19
42	B	115	110	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.645	-0.295
C2	0.422	-0.645	-0.295
C3	0.422	1.885	-0.337
C4	-0.422	-1.885	-0.337
C5	0.437	2.836	0.597
C6	-0.437	-2.836	0.597
H7	-1.089	0.627	-1.171
H8	-1.068	0.659	0.591
H9	1.089	-0.627	-1.171
H10	1.068	-0.659	0.591
H11	1.075	1.987	-1.206
H12	-1.075	-1.987	-1.206
H13	1.076	3.712	0.513
H14	-0.194	2.776	1.482
H15	-1.076	-3.712	0.513
H16	0.194	-2.776	1.482

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5420	1.5000	2.5309	2.5164	3.5940	1.1010	1.0969	2.1608	2.1693	2.2066	2.8609	3.5069	2.7839	4.4794	3.9046
C2	1.5420		2.5309	1.5000	3.5940	2.5164	2.1608	2.1693	1.1010	1.0969	2.8609	2.2066	4.4794	3.9046	3.5069	2.7839
C3	1.5000	2.5309		3.8634	1.3328	4.8886	2.1355	2.1411	2.7300	2.7839	1.0922	4.2410	2.1182	2.1170	5.8557	5.0088
C4	2.5309	1.5000	3.8634		4.8886	1.3328	2.7300	2.7839	2.1355	2.1411	4.2410	1.0922	5.8557	5.0088	2.1182	2.1170
C5	2.5164	3.5940	1.3328	4.8886		5.7390	3.2143	2.6468	3.9427	3.5514	2.0929	5.3662	1.0871	1.0887	6.7207	5.6869
C6	3.5940	2.5164	4.8886	1.3328	5.7390		3.9427	3.5514	3.2143	2.6468	5.3662	2.0929	6.7207	5.6869	1.0871	1.0887
H7	1.1010	2.1608	2.1355	2.7300	3.2143	3.9427		1.7622	2.5137	3.0678	2.5557	2.6142	4.1274	3.5291	4.6543	4.5020
H8	1.0969	2.1693	2.1411	2.7839	2.6468	3.5514	1.7622		3.0678	2.5097	3.0961	3.1984	3.7312	2.4577	4.3712	3.7666
H9	2.1608	1.1010	2.7300	2.1355	3.9427	3.2143	2.5137	3.0678		1.7622	2.6142	2.5557	4.6543	4.5020	4.1274	3.5291
H10	2.1693	1.0969	2.7839	2.1411	3.5514	2.6468	3.0678	2.5097	1.7622		3.1984	3.0961	4.3712	3.7666	3.7312	2.4577
H11	2.2066	2.8609	1.0922	4.2410	2.0929	5.3662	2.5557	3.0961	2.6142	3.1984		4.5175	2.4358	3.0759	6.3288	5.5396
H12	2.8609	2.2066	4.2410	1.0922	5.3662	2.0929	2.6142	3.1984	2.5557	3.0961	4.5175		6.3288	5.5396	2.4358	3.0759
H13	3.5069	4.4794	2.1182	5.8557	1.0871	6.7207	4.1274	3.7312	4.6543	4.3712	2.4358	6.3288		1.8511	7.7288	6.6188
H14	2.7839	3.9046	2.1170	5.0088	1.0887	5.6869	3.5291	2.4577	4.5020	3.7666	3.0759	5.5396	1.8511		6.6188	5.5662
H15	4.4794	3.5069	5.8557	2.1182	6.7207	1.0871	4.6543	4.3712	4.1274	3.7312	6.3288	2.4358	7.7288	6.6188		1.8511
H16	3.9046	2.7839	5.0088	2.1170	5.6869	1.0887	4.5020	3.7666	3.5291	2.4577	5.5396	3.0759	6.6188	5.5662	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.593	C1	C2	H9	108.530
C1	C2	H10	109.420	C1	C3	C5	125.211
C1	C3	H11	115.796	C2	C1	C3	112.593
C2	C1	H7	108.530	C2	C1	H8	109.420
C2	C4	C6	125.211	C2	C4	H12	115.796
C3	C1	H7	109.414	C3	C1	H8	110.099
C3	C5	H13	121.835	C3	C5	H14	121.580
C4	C2	H9	109.414	C4	C2	H10	110.099
C4	C6	H15	121.835	C4	C6	H16	121.580
C5	C3	H11	118.989	C6	C4	H12	118.989
H7	C1	H8	106.594	H9	C2	H10	106.594
H13	C5	H14	116.585	H15	C6	H16	116.585

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

using model chemistry: B3PW91/6-31G*

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	-0.361
2	C	-0.361
3	C	-0.071
4	C	-0.071
5	C	-0.389
6	C	-0.389
7	H	0.170
8	H	0.175
9	H	0.170
10	H	0.175
11	H	0.153
12	H	0.153
13	H	0.163
14	H	0.160
15	H	0.163
16	H	0.160

	x	y	z	Total
	0.000	0.000	-0.255	0.255
CHELPG
AIM
ESP

	x	y	z
x	6.807	1.699	0.000
y	1.699	12.467	0.000
z	0.000	0.000	8.804

<r²>	254.188
(<r²>)^1/2	15.943

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

using model chemistry: B3PW91/6-31G*

States and conformations

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