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	hartrees
Energy at 0K	-234.544484
Energy at 298.15K	-234.554199
HF Energy	-234.544484
Nuclear repulsion energy	211.907606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3246	3116	7.80
2	A	3157	3031	0.74
3	A	3143	3018	39.66
4	A	3100	2977	20.21
5	A	3024	2904	7.37
6	A	1718	1649	6.34
7	A	1480	1421	3.56
8	A	1448	1390	2.34
9	A	1363	1309	0.19
10	A	1320	1267	0.97
11	A	1241	1192	0.04
12	A	1091	1048	0.02
13	A	1042	1001	2.24
14	A	1026	985	10.20
15	A	951	913	2.77
16	A	940	902	22.46
17	A	783	752	0.25
18	A	633	608	8.94
19	A	412	396	0.02
20	A	348	335	0.16
21	A	101	97	0.06
22	A	74	71	0.04
23	B	3245	3116	25.78
24	B	3157	3031	8.67
25	B	3143	3018	14.28
26	B	3083	2960	6.90
27	B	3028	2908	37.94
28	B	1721	1652	27.84
29	B	1491	1431	10.25
30	B	1451	1393	0.10
31	B	1326	1273	0.70
32	B	1307	1255	0.50
33	B	1267	1216	2.20
34	B	1179	1132	2.62
35	B	1029	988	27.89
36	B	961	923	4.86
37	B	941	904	78.18
38	B	937	899	3.38
39	B	661	635	24.92
40	B	436	419	1.68
41	B	216	208	0.21
42	B	115	111	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.646	-0.289
C2	0.421	-0.646	-0.289
C3	0.421	1.886	-0.335
C4	-0.421	-1.886	-0.335
C5	0.428	2.848	0.591
C6	-0.428	-2.848	0.591
H7	-1.088	0.628	-1.164
H8	-1.067	0.662	0.597
H9	1.088	-0.628	-1.164
H10	1.067	-0.662	0.597
H11	1.079	1.984	-1.201
H12	-1.079	-1.984	-1.201
H13	1.066	3.722	0.499
H14	-0.209	2.793	1.472
H15	-1.066	-3.722	0.499
H16	0.209	-2.793	1.472

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5418	1.4997	2.5316	2.5187	3.6023	1.1002	1.0965	2.1598	2.1700	2.2077	2.8598	3.5069	2.7853	4.4850	3.9144
C2	1.5418		2.5316	1.4997	3.6023	2.5187	2.1598	2.1700	1.1002	1.0965	2.8598	2.2077	4.4850	3.9144	3.5069	2.7853
C3	1.4997	2.5316		3.8640	1.3353	4.8970	2.1321	2.1401	2.7293	2.7884	1.0920	4.2394	2.1178	2.1179	5.8613	5.0200
C4	2.5316	1.4997	3.8640		4.8970	1.3353	2.7293	2.7884	2.1321	2.1401	4.2394	1.0920	5.8613	5.0200	2.1178	2.1179
C5	2.5187	3.6023	1.3353	4.8970		5.7591	3.2101	2.6479	3.9490	3.5671	2.0930	5.3688	1.0865	1.0883	6.7382	5.7133
C6	3.6023	2.5187	4.8970	1.3353	5.7591		3.9490	3.5671	3.2101	2.6479	5.3688	2.0930	6.7382	5.7133	1.0865	1.0883
H7	1.1002	2.1598	2.1321	2.7293	3.2101	3.9490		1.7619	2.5119	3.0672	2.5565	2.6120	4.1206	3.5228	4.6574	4.5092
H8	1.0965	2.1700	2.1401	2.7884	2.6479	3.5671	1.7619		3.0672	2.5108	3.0961	3.1989	3.7314	2.4584	4.3854	3.7854
H9	2.1598	1.1002	2.7293	2.1321	3.9490	3.2101	2.5119	3.0672		1.7619	2.6120	2.5565	4.6574	4.5092	4.1206	3.5228
H10	2.1700	1.0965	2.7884	2.1401	3.5671	2.6479	3.0672	2.5108	1.7619		3.1989	3.0961	4.3854	3.7854	3.7314	2.4584
H11	2.2077	2.8598	1.0920	4.2394	2.0930	5.3688	2.5565	3.0961	2.6120	3.1989		4.5168	2.4316	3.0753	6.3286	5.5427
H12	2.8598	2.2077	4.2394	1.0920	5.3688	2.0930	2.6120	3.1989	2.5565	3.0961	4.5168		6.3286	5.5427	2.4316	3.0753
H13	3.5069	4.4850	2.1178	5.8613	1.0865	6.7382	4.1206	3.7314	4.6574	4.3854	2.4316	6.3286		1.8530	7.7438	6.6433
H14	2.7853	3.9144	2.1179	5.0200	1.0883	5.7133	3.5228	2.4584	4.5092	3.7854	3.0753	5.5427	1.8530		6.6433	5.6019
H15	4.4850	3.5069	5.8613	2.1178	6.7382	1.0865	4.6574	4.3854	4.1206	3.7314	6.3286	2.4316	7.7438	6.6433		1.8530
H16	3.9144	2.7853	5.0200	2.1179	5.7133	1.0883	4.5092	3.7854	3.5228	2.4584	5.5427	3.0753	6.6433	5.6019	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.673	C1	C2	H9	108.513
C1	C2	H10	109.519	C1	C3	C5	125.257
C1	C3	H11	115.930	C2	C1	C3	112.673
C2	C1	H7	108.513	C2	C1	H8	109.519
C2	C4	C6	125.257	C2	C4	H12	115.930
C3	C1	H7	109.218	C3	C1	H8	110.072
C3	C5	H13	121.637	C3	C5	H14	121.492
C4	C2	H9	109.218	C4	C2	H10	110.072
C4	C6	H15	121.637	C4	C6	H16	121.492
C5	C3	H11	118.811	C6	C4	H12	118.811
H7	C1	H8	106.653	H9	C2	H10	106.653
H13	C5	H14	116.871	H15	C6	H16	116.871

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

using model chemistry: B3PW91/6-31+G**

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	-0.491
2	C	-0.491
3	C	0.206
4	C	0.206
5	C	-0.483
6	C	-0.483
7	H	0.166
8	H	0.165
9	H	0.166
10	H	0.165
11	H	0.140
12	H	0.140
13	H	0.151
14	H	0.146
15	H	0.151
16	H	0.146

	x	y	z	Total
	0.000	0.000	-0.273	0.273
CHELPG
AIM
ESP

	x	y	z
x	8.657	1.095	0.000
y	1.095	14.231	0.000
z	0.000	0.000	10.141

<r²>	255.648
(<r²>)^1/2	15.989

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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