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	hartrees
Energy at 0K	-233.951575
Energy at 298.15K	-233.961279
HF Energy	-233.010659
Nuclear repulsion energy	210.899919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3250	3250	7.31
2	A	3162	3162	2.73
3	A	3151	3151	31.91
4	A	3094	3094	29.50
5	A	3026	3026	6.32
6	A	1712	1712	4.49
7	A	1479	1479	4.72
8	A	1455	1455	1.08
9	A	1370	1370	0.08
10	A	1318	1318	0.72
11	A	1243	1243	0.00
12	A	1087	1087	0.10
13	A	1060	1060	2.25
14	A	1007	1007	9.55
15	A	953	953	0.09
16	A	939	939	15.02
17	A	777	777	0.13
18	A	629	629	6.17
19	A	413	413	0.06
20	A	351	351	0.06
21	A	92	92	0.03
22	A	74	74	0.03
23	B	3250	3250	26.79
24	B	3162	3162	10.32
25	B	3150	3150	8.03
26	B	3076	3076	3.80
27	B	3030	3030	41.25
28	B	1716	1716	16.43
29	B	1489	1489	6.43
30	B	1457	1457	0.02
31	B	1325	1325	0.35
32	B	1306	1306	0.00
33	B	1262	1262	4.72
34	B	1182	1182	0.67
35	B	1010	1010	30.59
36	B	960	960	1.43
37	B	941	941	24.82
38	B	939	939	32.02
39	B	655	655	18.28
40	B	431	431	1.79
41	B	216	216	0.21
42	B	104	104	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.644	-0.312
C2	0.427	-0.644	-0.312
C3	0.427	1.890	-0.347
C4	-0.427	-1.890	-0.347
C5	0.458	2.827	0.621
C6	-0.458	-2.827	0.621
H7	-1.095	0.629	-1.193
H8	-1.072	0.656	0.585
H9	1.095	-0.629	-1.193
H10	1.072	-0.656	0.585
H11	1.073	2.013	-1.227
H12	-1.073	-2.013	-1.227
H13	1.106	3.705	0.547
H14	-0.169	2.742	1.515
H15	-1.106	-3.705	0.547
H16	0.169	-2.742	1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5457	1.5110	2.5344	2.5338	3.5947	1.1065	1.1040	2.1717	2.1772	2.2277	2.8837	3.5293	2.7938	4.4847	3.8935
C2	1.5457		2.5344	1.5110	3.5947	2.5338	2.1717	2.1772	1.1065	1.1040	2.8837	2.2277	4.4847	3.8935	3.5293	2.7938
C3	1.5110	2.5344		3.8753	1.3481	4.8964	2.1505	2.1533	2.7399	2.7869	1.0986	4.2729	2.1340	2.1331	5.8697	4.9992
C4	2.5344	1.5110	3.8753		4.8964	1.3481	2.7399	2.7869	2.1505	2.1533	4.2729	1.0986	5.8697	4.9992	2.1340	2.1331
C5	2.5338	3.5947	1.3481	4.8964		5.7284	3.2465	2.6561	3.9552	3.5373	2.1114	5.4027	1.0935	1.0954	6.7174	5.6481
C6	3.5947	2.5338	4.8964	1.3481	5.7284		3.9552	3.5373	3.2465	2.6561	5.4027	2.1114	6.7174	5.6481	1.0935	1.0954
H7	1.1065	2.1717	2.1505	2.7399	3.2465	3.9552		1.7784	2.5262	3.0836	2.5727	2.6421	4.1637	3.5582	4.6701	4.5054
H8	1.1040	2.1772	2.1533	2.7869	2.6561	3.5373	1.7784		3.0836	2.5131	3.1182	3.2261	3.7468	2.4559	4.3615	3.7354
H9	2.1717	1.1065	2.7399	2.1505	3.9552	3.2465	2.5262	3.0836		1.7784	2.6421	2.5727	4.6701	4.5054	4.1637	3.5582
H10	2.1772	1.1040	2.7869	2.1533	3.5373	2.6561	3.0836	2.5131	1.7784		3.2261	3.1182	4.3615	3.7354	3.7468	2.4559
H11	2.2277	2.8837	1.0986	4.2729	2.1114	5.4027	2.5727	3.1182	2.6421	3.2261		4.5622	2.4517	3.0977	6.3710	5.5632
H12	2.8837	2.2277	4.2729	1.0986	5.4027	2.1114	2.6421	3.2261	2.5727	3.1182	4.5622		6.3710	5.5632	2.4517	3.0977
H13	3.5293	4.4847	2.1340	5.8697	1.0935	6.7174	4.1637	3.7468	4.6701	4.3615	2.4517	6.3710		1.8685	7.7332	6.5865
H14	2.7938	3.8935	2.1331	4.9992	1.0954	5.6481	3.5582	2.4559	4.5054	3.7354	3.0977	5.5632	1.8685		6.5865	5.4945
H15	4.4847	3.5293	5.8697	2.1340	6.7174	1.0935	4.6701	4.3615	4.1637	3.7468	6.3710	2.4517	7.7332	6.5865		1.8685
H16	3.8935	2.7938	4.9992	2.1331	5.6481	1.0954	4.5054	3.7354	3.5582	2.4559	5.5632	3.0977	6.5865	5.4945	1.8685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.009	C1	C2	H9	108.799
C1	C2	H10	109.374	C1	C3	C5	124.705
C1	C3	H11	116.332	C2	C1	C3	112.009
C2	C1	H7	108.799	C2	C1	H8	109.374
C2	C4	C6	124.705	C2	C4	H12	116.332
C3	C1	H7	109.515	C3	C1	H8	109.886
C3	C5	H13	121.512	C3	C5	H14	121.270
C4	C2	H9	109.515	C4	C2	H10	109.886
C4	C6	H15	121.512	C4	C6	H16	121.270
C5	C3	H11	118.957	C6	C4	H12	118.957
H7	C1	H8	107.128	H9	C2	H10	107.128
H13	C5	H14	117.217	H15	C6	H16	117.217

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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