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	hartrees
Energy at 0K	-232.003682
Energy at 298.15K	-232.013350
HF Energy	-232.003682
Nuclear repulsion energy	213.011855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3112	4.10
2	A	3079	3024	0.46
3	A	3064	3009	21.97
4	A	3035	2980	6.32
5	A	2956	2903	3.62
6	A	1696	1666	6.12
7	A	1466	1439	3.33
8	A	1437	1411	5.86
9	A	1322	1298	1.51
10	A	1309	1285	1.25
11	A	1237	1215	0.67
12	A	1092	1072	0.18
13	A	1034	1015	1.47
14	A	1004	986	9.08
15	A	952	935	2.15
16	A	922	906	22.76
17	A	784	770	1.03
18	A	634	622	10.83
19	A	421	414	0.00
20	A	351	345	0.38
21	A	96	94	0.03
22	A	68	66	0.01
23	B	3169	3112	15.05
24	B	3079	3024	1.62
25	B	3063	3007	9.73
26	B	3016	2962	3.04
27	B	2963	2909	23.02
28	B	1700	1669	15.32
29	B	1478	1452	19.41
30	B	1441	1415	1.36
31	B	1314	1291	2.08
32	B	1294	1271	0.08
33	B	1260	1237	4.19
34	B	1172	1151	6.86
35	B	1005	987	18.48
36	B	959	942	8.05
37	B	938	921	1.97
38	B	924	908	94.93
39	B	658	647	30.49
40	B	441	433	1.08
41	B	223	219	0.22
42	B	107	105	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.640	-0.305
C2	0.427	-0.640	-0.305
C3	0.427	1.860	-0.347
C4	-0.427	-1.860	-0.347
C5	0.474	2.780	0.613
C6	-0.474	-2.780	0.613
H7	-1.101	0.610	-1.187
H8	-1.066	0.649	0.599
H9	1.101	-0.610	-1.187
H10	1.066	-0.649	0.599
H11	1.073	1.957	-1.234
H12	-1.073	-1.957	-1.234
H13	1.132	3.653	0.553
H14	-0.157	2.695	1.506
H15	-1.132	-3.653	0.553
H16	0.157	-2.695	1.506

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5389	1.4905	2.5008	2.4969	3.5413	1.1106	1.1066	2.1626	2.1696	2.2020	2.8330	3.4992	2.7521	4.4341	3.8394
C2	1.5389		2.5008	1.4905	3.5413	2.4969	2.1626	2.1696	1.1106	1.1066	2.8330	2.2020	4.4341	3.8394	3.4992	2.7521
C3	1.4905	2.5008		3.8178	1.3303	4.8239	2.1454	2.1432	2.6951	2.7570	1.1010	4.1965	2.1260	2.1148	5.8001	4.9255
C4	2.5008	1.4905	3.8178		4.8239	1.3303	2.6951	2.7570	2.1454	2.1432	4.1965	1.1010	5.8001	4.9255	2.1260	2.1148
C5	2.4969	3.5413	1.3303	4.8239		5.6407	3.2291	2.6294	3.8894	3.4798	2.1085	5.3147	1.0946	1.0970	6.6310	5.5567
C6	3.5413	2.4969	4.8239	1.3303	5.6407		3.8894	3.4798	3.2291	2.6294	5.3147	2.1085	6.6310	5.5567	1.0946	1.0970
H7	1.1106	2.1626	2.1454	2.6951	3.2291	3.8894		1.7871	2.5174	3.0775	2.5573	2.5681	4.1556	3.5339	4.6049	4.4451
H8	1.1066	2.1696	2.1432	2.7570	2.6294	3.4798	1.7871		3.0775	2.4956	3.1057	3.1864	3.7224	2.4154	4.3029	3.6741
H9	2.1626	1.1106	2.6951	2.1454	3.8894	3.2291	2.5174	3.0775		1.7871	2.5681	2.5573	4.6049	4.4451	4.1556	3.5339
H10	2.1696	1.1066	2.7570	2.1432	3.4798	2.6294	3.0775	2.4956	1.7871		3.1864	3.1057	4.3029	3.6741	3.7224	2.4154
H11	2.2020	2.8330	1.1010	4.1965	2.1085	5.3147	2.5573	3.1057	2.5681	3.1864		4.4636	2.4642	3.0925	6.2871	5.4762
H12	2.8330	2.2020	4.1965	1.1010	5.3147	2.1085	2.5681	3.1864	2.5573	3.1057	4.4636		6.2871	5.4762	2.4642	3.0925
H13	3.4992	4.4341	2.1260	5.8001	1.0946	6.6310	4.1556	3.7224	4.6049	4.3029	2.4642	6.2871		1.8674	7.6489	6.4930
H14	2.7521	3.8394	2.1148	4.9255	1.0970	5.5567	3.5339	2.4154	4.4451	3.6741	3.0925	5.4762	1.8674		6.4930	5.3992
H15	4.4341	3.4992	5.8001	2.1260	6.6310	1.0946	4.6049	4.3029	4.1556	3.7224	6.2871	2.4642	7.6489	6.4930		1.8674
H16	3.8394	2.7521	4.9255	2.1148	5.5567	1.0970	4.4451	3.6741	3.5339	2.4154	5.4762	3.0925	6.4930	5.3992	1.8674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.270	C1	C2	H9	108.337
C1	C2	H10	109.096	C1	C3	C5	124.443
C1	C3	H11	115.540	C2	C1	C3	111.270
C2	C1	H7	108.337	C2	C1	H8	109.096
C2	C4	C6	124.443	C2	C4	H12	115.540
C3	C1	H7	110.279	C3	C1	H8	110.342
C3	C5	H13	122.211	C3	C5	H14	120.907
C4	C2	H9	110.279	C4	C2	H10	110.342
C4	C6	H15	122.211	C4	C6	H16	120.907
C5	C3	H11	119.988	C6	C4	H12	119.988
H7	C1	H8	107.412	H9	C2	H10	107.412
H13	C5	H14	116.881	H15	C6	H16	116.881

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

using model chemistry: LSDA/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	-0.474
2	C	-0.474
3	C	-0.156
4	C	-0.156
5	C	-0.418
6	C	-0.418
7	H	0.224
8	H	0.225
9	H	0.224
10	H	0.225
11	H	0.199
12	H	0.199
13	H	0.203
14	H	0.198
15	H	0.203
16	H	0.198

	x	y	z	Total
	0.000	0.000	-0.220	0.220
CHELPG
AIM
ESP

	x	y	z
x	6.423	1.978	0.000
y	1.978	11.779	0.000
z	0.000	0.000	8.531

<r²>	248.951
(<r²>)^1/2	15.778

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

using model chemistry: LSDA/3-21G*

States and conformations

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