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	hartrees
Energy at 0K	-232.189381
Energy at 298.15K	-232.199330
HF Energy	-231.691583
Nuclear repulsion energy	212.032942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3082	9.09
2	A	3226	3015	0.13
3	A	3212	3001	35.08
4	A	3175	2967	17.22
5	A	3114	2910	4.54
6	A	1777	1661	4.43
7	A	1595	1491	2.04
8	A	1561	1459	2.64
9	A	1442	1348	1.62
10	A	1412	1320	0.39
11	A	1324	1237	0.40
12	A	1156	1080	0.20
13	A	1088	1017	5.35
14	A	1039	971	0.99
15	A	1026	959	19.05
16	A	995	930	1.49
17	A	821	767	0.69
18	A	658	615	6.64
19	A	449	419	0.00
20	A	363	339	0.11
21	A	95	89	0.00
22	A	74	69	0.01
23	B	3298	3082	31.23
24	B	3225	3013	9.06
25	B	3211	3000	7.07
26	B	3154	2947	2.39
27	B	3118	2914	37.36
28	B	1778	1662	6.33
29	B	1605	1500	9.27
30	B	1564	1461	0.07
31	B	1418	1325	0.81
32	B	1392	1300	0.05
33	B	1368	1278	0.11
34	B	1244	1163	3.27
35	B	1090	1019	20.08
36	B	1032	964	16.72
37	B	1023	956	74.15
38	B	945	883	0.22
39	B	701	655	24.40
40	B	459	429	1.15
41	B	234	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	1.891	-0.351
C4	-0.433	-1.891	-0.351
C5	0.506	2.786	0.628
C6	-0.506	-2.786	0.628
H7	-1.096	0.631	-1.188
H8	-1.059	0.653	0.578
H9	1.096	-0.631	-1.188
H10	1.059	-0.653	0.578
H11	1.039	2.015	-1.244
H12	-1.039	-2.015	-1.244
H13	1.151	3.652	0.567
H14	-0.083	2.691	1.532
H15	-1.151	-3.652	0.567
H16	0.083	-2.691	1.532

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5570	1.5156	2.5379	2.5200	3.5617	1.0947	1.0925	2.1749	2.1720	2.2125	2.8831	3.5103	2.7785	4.4476	3.8508
C2	1.5570		2.5379	1.5156	3.5617	2.5200	2.1749	2.1720	1.0947	1.0925	2.8831	2.2125	4.4476	3.8508	3.5103	2.7785
C3	1.5156	2.5379		3.8790	1.3287	4.8696	2.1504	2.1497	2.7385	2.7794	1.0858	4.2681	2.1124	2.1101	5.8373	4.9660
C4	2.5379	1.5156	3.8790		4.8696	1.3287	2.7385	2.7794	2.1504	2.1497	4.2681	1.0858	5.8373	4.9660	2.1124	2.1101
C5	2.5200	3.5617	1.3287	4.8696		5.6637	3.2415	2.6464	3.9145	3.4838	2.0928	5.3797	1.0817	1.0832	6.6486	5.5677
C6	3.5617	2.5200	4.8696	1.3287	5.6637		3.9145	3.4838	3.2415	2.6464	5.3797	2.0928	6.6486	5.5677	1.0817	1.0832
H7	1.0947	2.1749	2.1504	2.7385	3.2415	3.9145		1.7663	2.5299	3.0680	2.5448	2.6475	4.1542	3.5592	4.6291	4.4525
H8	1.0925	2.1720	2.1497	2.7794	2.6464	3.4838	1.7663		3.0680	2.4885	3.0943	3.2307	3.7259	2.4532	4.3060	3.6601
H9	2.1749	1.0947	2.7385	2.1504	3.9145	3.2415	2.5299	3.0680		1.7663	2.6475	2.5448	4.6291	4.4525	4.1542	3.5592
H10	2.1720	1.0925	2.7794	2.1497	3.4838	2.6464	3.0680	2.4885	1.7663		3.2307	3.0943	4.3060	3.6601	3.7259	2.4532
H11	2.2125	2.8831	1.0858	4.2681	2.0928	5.3797	2.5448	3.0943	2.6475	3.2307		4.5341	2.4434	3.0688	6.3397	5.5468
H12	2.8831	2.2125	4.2681	1.0858	5.3797	2.0928	2.6475	3.2307	2.5448	3.0943	4.5341		6.3397	5.5468	2.4434	3.0688
H13	3.5103	4.4476	2.1124	5.8373	1.0817	6.6486	4.1542	3.7259	4.6291	4.3060	2.4434	6.3397		1.8379	7.6587	6.5047
H14	2.7785	3.8508	2.1101	4.9660	1.0832	5.5677	3.5592	2.4532	4.4525	3.6601	3.0688	5.5468	1.8379		6.5047	5.3849
H15	4.4476	3.5103	5.8373	2.1124	6.6486	1.0817	4.6291	4.3060	4.1542	3.7259	6.3397	2.4434	7.6587	6.5047		1.8379
H16	3.8508	2.7785	4.9660	2.1101	5.5677	1.0832	4.4525	3.6601	3.5592	2.4532	5.5468	3.0688	6.5047	5.3849	1.8379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.367	C1	C2	H9	108.959
C1	C2	H10	108.856	C1	C3	C5	124.612
C1	C3	H11	115.544	C2	C1	C3	111.367
C2	C1	H7	108.959	C2	C1	H8	108.856
C2	C4	C6	124.612	C2	C4	H12	115.544
C3	C1	H7	109.893	C3	C1	H8	109.964
C3	C5	H13	122.077	C3	C5	H14	121.727
C4	C2	H9	109.893	C4	C2	H10	109.964
C4	C6	H15	122.077	C4	C6	H16	121.727
C5	C3	H11	119.830	C6	C4	H12	119.830
H7	C1	H8	107.718	H9	C2	H10	107.718
H13	C5	H14	116.196	H15	C6	H16	116.196

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

using model chemistry: CISD/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: CISD/3-21G*

States and conformations

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