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	hartrees
Energy at 0K	-234.559783
Energy at 298.15K	-234.569592
HF Energy	-234.559783
Nuclear repulsion energy	211.146776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3121	13.11
2	A	3159	3039	2.28
3	A	3138	3018	47.05
4	A	3088	2971	26.84
5	A	3010	2896	12.94
6	A	1725	1660	5.18
7	A	1528	1470	1.61
8	A	1493	1436	2.30
9	A	1389	1337	1.15
10	A	1357	1305	0.92
11	A	1269	1221	0.39
12	A	1118	1075	0.02
13	A	1047	1007	5.22
14	A	1033	993	2.77
15	A	980	943	19.05
16	A	964	927	5.41
17	A	810	779	0.60
18	A	641	616	7.02
19	A	424	408	0.00
20	A	355	341	0.13
21	A	98	94	0.02
22	A	73	70	0.02
23	B	3244	3121	42.89
24	B	3159	3039	10.39
25	B	3137	3018	18.44
26	B	3070	2953	10.33
27	B	3013	2898	46.94
28	B	1728	1663	14.36
29	B	1541	1482	8.13
30	B	1496	1439	0.25
31	B	1361	1309	0.72
32	B	1336	1285	0.33
33	B	1321	1271	0.86
34	B	1208	1162	2.75
35	B	1050	1010	17.36
36	B	993	956	5.92
37	B	976	939	80.37
38	B	946	910	0.14
39	B	675	649	20.35
40	B	447	430	1.60
41	B	221	213	0.14
42	B	113	109	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.651	-0.291
C2	0.424	-0.651	-0.291
C3	0.424	1.896	-0.339
C4	-0.424	-1.896	-0.339
C5	0.440	2.855	0.595
C6	-0.440	-2.855	0.595
H7	-1.096	0.628	-1.164
H8	-1.066	0.665	0.599
H9	1.096	-0.628	-1.164
H10	1.066	-0.665	0.599
H11	1.074	1.990	-1.211
H12	-1.074	-1.990	-1.211
H13	1.077	3.730	0.511
H14	-0.190	2.800	1.480
H15	-1.077	-3.730	0.511
H16	0.190	-2.800	1.480

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5545	1.5073	2.5481	2.5271	3.6162	1.1018	1.0973	2.1698	2.1780	2.2101	2.8718	3.5178	2.7942	4.5018	3.9273
C2	1.5545		2.5481	1.5073	3.6162	2.5271	2.1698	2.1780	1.1018	1.0973	2.8718	2.2101	4.5018	3.9273	3.5178	2.7942
C3	1.5073	2.5481		3.8864	1.3382	4.9184	2.1450	2.1485	2.7391	2.8019	1.0918	4.2558	2.1239	2.1219	5.8850	5.0415
C4	2.5481	1.5073	3.8864		4.9184	1.3382	2.7391	2.8019	2.1450	2.1485	4.2558	1.0918	5.8850	5.0415	2.1239	2.1219
C5	2.5271	3.6162	1.3382	4.9184		5.7766	3.2267	2.6573	3.9562	3.5747	2.1004	5.3877	1.0860	1.0877	6.7577	5.7286
C6	3.6162	2.5271	4.9184	1.3382	5.7766		3.9562	3.5747	3.2267	2.6573	5.3877	2.1004	6.7577	5.7286	1.0860	1.0877
H7	1.1018	2.1698	2.1450	2.7391	3.2267	3.9562		1.7640	2.5255	3.0742	2.5627	2.6185	4.1414	3.5399	4.6687	4.5158
H8	1.0973	2.1780	2.1485	2.8019	2.6573	3.5747	1.7640		3.0742	2.5118	3.1004	3.2135	3.7408	2.4699	4.3959	3.7888
H9	2.1698	1.1018	2.7391	2.1450	3.9562	3.2267	2.5255	3.0742		1.7640	2.6185	2.5627	4.6687	4.5158	4.1414	3.5399
H10	2.1780	1.0973	2.8019	2.1485	3.5747	2.6573	3.0742	2.5118	1.7640		3.2135	3.1004	4.3959	3.7888	3.7408	2.4699
H11	2.2101	2.8718	1.0918	4.2558	2.1004	5.3877	2.5627	3.1004	2.6185	3.2135		4.5234	2.4480	3.0816	6.3495	5.5649
H12	2.8718	2.2101	4.2558	1.0918	5.3877	2.1004	2.6185	3.2135	2.5627	3.1004	4.5234		6.3495	5.5649	2.4480	3.0816
H13	3.5178	4.5018	2.1239	5.8850	1.0860	6.7577	4.1414	3.7408	4.6687	4.3959	2.4480	6.3495		1.8466	7.7649	6.6606
H14	2.7942	3.9273	2.1219	5.0415	1.0877	5.7286	3.5399	2.4699	4.5158	3.7888	3.0816	5.5649	1.8466		6.6606	5.6121
H15	4.5018	3.5178	5.8850	2.1239	6.7577	1.0860	4.6687	4.3959	4.1414	3.7408	6.3495	2.4480	7.7649	6.6606		1.8466
H16	3.9273	2.7942	5.0415	2.1219	5.7286	1.0877	4.5158	3.7888	3.5399	2.4699	5.5649	3.0816	6.6606	5.6121	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.648	C1	C2	H9	108.338
C1	C2	H10	109.223	C1	C3	C5	125.163
C1	C3	H11	115.560	C2	C1	C3	112.648
C2	C1	H7	108.338	C2	C1	H8	109.223
C2	C4	C6	125.163	C2	C4	H12	115.560
C3	C1	H7	109.613	C3	C1	H8	110.154
C3	C5	H13	122.014	C3	C5	H14	121.671
C4	C2	H9	109.613	C4	C2	H10	110.154
C4	C6	H15	122.014	C4	C6	H16	121.671
C5	C3	H11	119.273	C6	C4	H12	119.273
H7	C1	H8	106.672	H9	C2	H10	106.672
H13	C5	H14	116.315	H15	C6	H16	116.315

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

using model chemistry: B3LYP/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	-0.297
2	C	-0.297
3	C	-0.039
4	C	-0.039
5	C	-0.301
6	C	-0.301
7	H	0.137
8	H	0.139
9	H	0.137
10	H	0.139
11	H	0.116
12	H	0.116
13	H	0.123
14	H	0.122
15	H	0.123
16	H	0.122

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

	x	y	z
x	6.610	1.717	0.000
y	1.717	12.302	0.000
z	0.000	0.000	8.742

<r²>	257.024
(<r²>)^1/2	16.032

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

using model chemistry: B3LYP/6-31G

States and conformations

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