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	hartrees
Energy at 0K	-232.187166
Energy at 298.15K	-232.197137
HF Energy	-231.691650
Nuclear repulsion energy	212.096561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3302	3076	8.98
2	A	3230	3009	0.11
3	A	3216	2996	34.84
4	A	3179	2962	17.09
5	A	3118	2905	4.37
6	A	1781	1659	4.25
7	A	1597	1488	2.02
8	A	1563	1456	2.72
9	A	1444	1345	1.54
10	A	1414	1317	0.41
11	A	1325	1234	0.41
12	A	1157	1078	0.19
13	A	1089	1014	5.27
14	A	1042	971	1.12
15	A	1027	957	18.92
16	A	997	928	1.55
17	A	821	765	0.70
18	A	658	613	6.68
19	A	449	418	0.00
20	A	363	338	0.11
21	A	95	89	0.00
22	A	74	69	0.01
23	B	3302	3076	30.91
24	B	3228	3008	8.91
25	B	3214	2995	7.07
26	B	3158	2942	2.29
27	B	3122	2909	36.99
28	B	1783	1661	6.09
29	B	1607	1497	9.43
30	B	1565	1458	0.08
31	B	1420	1323	0.81
32	B	1393	1298	0.05
33	B	1369	1276	0.09
34	B	1245	1160	3.26
35	B	1091	1016	19.87
36	B	1033	962	16.96
37	B	1024	954	74.40
38	B	947	882	0.22
39	B	702	654	24.53
40	B	459	428	1.14
41	B	235	219	0.22
42	B	104	97	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.433	0.647	-0.317
C2	0.433	-0.647	-0.317
C3	0.433	1.890	-0.351
C4	-0.433	-1.890	-0.351
C5	0.506	2.785	0.627
C6	-0.506	-2.785	0.627
H7	-1.096	0.631	-1.187
H8	-1.059	0.653	0.578
H9	1.096	-0.631	-1.187
H10	1.059	-0.653	0.578
H11	1.038	2.015	-1.244
H12	-1.038	-2.015	-1.244
H13	1.151	3.651	0.567
H14	-0.082	2.690	1.532
H15	-1.151	-3.651	0.567
H16	0.082	-2.690	1.532

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5564	1.5152	2.5373	2.5191	3.5604	1.0945	1.0924	2.1744	2.1712	2.2119	2.8828	3.5093	2.7778	4.4463	3.8494
C2	1.5564		2.5373	1.5152	3.5604	2.5191	2.1744	2.1712	1.0945	1.0924	2.8828	2.2119	4.4463	3.8494	3.5093	2.7778
C3	1.5152	2.5373		3.8782	1.3281	4.8680	2.1500	2.1491	2.7380	2.7787	1.0856	4.2674	2.1117	2.1095	5.8357	4.9644
C4	2.5373	1.5152	3.8782		4.8680	1.3281	2.7380	2.7787	2.1500	2.1491	4.2674	1.0856	5.8357	4.9644	2.1117	2.1095
C5	2.5191	3.5604	1.3281	4.8680		5.6615	3.2406	2.6455	3.9132	3.4823	2.0921	5.3784	1.0815	1.0830	6.6463	5.5653
C6	3.5604	2.5191	4.8680	1.3281	5.6615		3.9132	3.4823	3.2406	2.6455	5.3784	2.0921	6.6463	5.5653	1.0815	1.0830
H7	1.0945	2.1744	2.1500	2.7380	3.2406	3.9132		1.7659	2.5298	3.0673	2.5442	2.6474	4.1532	3.5585	4.6278	4.4510
H8	1.0924	2.1712	2.1491	2.7787	2.6455	3.4823	1.7659		3.0673	2.4875	3.0935	3.2304	3.7248	2.4524	4.3046	3.6583
H9	2.1744	1.0945	2.7380	2.1500	3.9132	3.2406	2.5298	3.0673		1.7659	2.6474	2.5442	4.6278	4.4510	4.1532	3.5585
H10	2.1712	1.0924	2.7787	2.1491	3.4823	2.6455	3.0673	2.4875	1.7659		3.2304	3.0935	4.3046	3.6583	3.7248	2.4524
H11	2.2119	2.8828	1.0856	4.2674	2.0921	5.3784	2.5442	3.0935	2.6474	3.2304		4.5333	2.4427	3.0681	6.3383	5.5456
H12	2.8828	2.2119	4.2674	1.0856	5.3784	2.0921	2.6474	3.2304	2.5442	3.0935	4.5333		6.3383	5.5456	2.4427	3.0681
H13	3.5093	4.4463	2.1117	5.8357	1.0815	6.6463	4.1532	3.7248	4.6278	4.3046	2.4427	6.3383		1.8374	7.6564	6.5023
H14	2.7778	3.8494	2.1095	4.9644	1.0830	5.5653	3.5585	2.4524	4.4510	3.6583	3.0681	5.5456	1.8374		6.5023	5.3821
H15	4.4463	3.5093	5.8357	2.1117	6.6463	1.0815	4.6278	4.3046	4.1532	3.7248	6.3383	2.4427	7.6564	6.5023		1.8374
H16	3.8494	2.7778	4.9644	2.1095	5.5653	1.0830	4.4510	3.6583	3.5585	2.4524	5.5456	3.0681	6.5023	5.3821	1.8374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.384	C1	C2	H9	108.971
C1	C2	H10	108.847	C1	C3	C5	124.616
C1	C3	H11	115.540	C2	C1	C3	111.384
C2	C1	H7	108.971	C2	C1	H8	108.847
C2	C4	C6	124.616	C2	C4	H12	115.540
C3	C1	H7	109.896	C3	C1	H8	109.954
C3	C5	H13	122.082	C3	C5	H14	121.737
C4	C2	H9	109.896	C4	C2	H10	109.954
C4	C6	H15	122.082	C4	C6	H16	121.737
C5	C3	H11	119.829	C6	C4	H12	119.829
H7	C1	H8	107.704	H9	C2	H10	107.704
H13	C5	H14	116.181	H15	C6	H16	116.181

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

using model chemistry: CID/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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All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: CID/3-21G

States and conformations

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