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	hartrees
Energy at 0K	-233.935273
Energy at 298.15K	-233.944975
HF Energy	-233.010321
Nuclear repulsion energy	210.675163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3126	7.39
2	A	3157	3041	2.68
3	A	3145	3030	32.12
4	A	3089	2976	29.65
5	A	3021	2910	6.60
6	A	1709	1646	4.45
7	A	1477	1423	4.69
8	A	1454	1400	1.01
9	A	1369	1319	0.09
10	A	1317	1269	0.72
11	A	1242	1197	0.00
12	A	1086	1046	0.10
13	A	1059	1020	2.24
14	A	1006	970	9.65
15	A	952	917	0.08
16	A	939	904	15.09
17	A	777	748	0.13
18	A	628	605	6.15
19	A	413	398	0.06
20	A	350	337	0.06
21	A	93	89	0.03
22	A	73	71	0.03
23	B	3244	3126	27.09
24	B	3157	3041	10.52
25	B	3145	3030	8.16
26	B	3070	2958	4.15
27	B	3024	2914	41.23
28	B	1712	1649	16.24
29	B	1487	1433	6.32
30	B	1456	1402	0.01
31	B	1324	1275	0.35
32	B	1304	1257	0.00
33	B	1262	1215	5.08
34	B	1181	1138	0.64
35	B	1009	972	30.69
36	B	959	924	1.43
37	B	940	906	29.18
38	B	938	904	27.26
39	B	653	629	18.23
40	B	431	416	1.80
41	B	215	207	0.21
42	B	104	101	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.427	0.645	-0.311
C2	0.427	-0.645	-0.311
C3	0.427	1.893	-0.347
C4	-0.427	-1.893	-0.347
C5	0.455	2.832	0.620
C6	-0.455	-2.832	0.620
H7	-1.096	0.629	-1.193
H8	-1.073	0.658	0.586
H9	1.096	-0.629	-1.193
H10	1.073	-0.658	0.586
H11	1.075	2.015	-1.227
H12	-1.075	-2.015	-1.227
H13	1.103	3.712	0.545
H14	-0.174	2.748	1.514
H15	-1.103	-3.712	0.545
H16	0.174	-2.748	1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5473	1.5127	2.5380	2.5359	3.6000	1.1076	1.1049	2.1734	2.1797	2.2302	2.8870	3.5323	2.7957	4.4910	3.8989
C2	1.5473		2.5380	1.5127	3.6000	2.5359	2.1734	2.1797	1.1076	1.1049	2.8870	2.2302	4.4910	3.8989	3.5323	2.7957
C3	1.5127	2.5380		3.8807	1.3492	4.9033	2.1523	2.1554	2.7429	2.7917	1.0995	4.2779	2.1357	2.1348	5.8776	5.0063
C4	2.5380	1.5127	3.8807		4.9033	1.3492	2.7429	2.7917	2.1523	2.1554	4.2779	1.0995	5.8776	5.0063	2.1357	2.1348
C5	2.5359	3.6000	1.3492	4.9033		5.7376	3.2481	2.6578	3.9602	3.5446	2.1134	5.4086	1.0944	1.0963	6.7274	5.6582
C6	3.6000	2.5359	4.9033	1.3492	5.7376		3.9602	3.5446	3.2481	2.6578	5.4086	2.1134	6.7274	5.6582	1.0944	1.0963
H7	1.1076	2.1734	2.1523	2.7429	3.2481	3.9602		1.7798	2.5279	3.0865	2.5758	2.6445	4.1663	3.5594	4.6761	4.5107
H8	1.1049	2.1797	2.1554	2.7917	2.6578	3.5446	1.7798		3.0865	2.5165	3.1213	3.2300	3.7495	2.4569	4.3699	3.7432
H9	2.1734	1.1076	2.7429	2.1523	3.9602	3.2481	2.5279	3.0865		1.7798	2.6445	2.5758	4.6761	4.5107	4.1663	3.5594
H10	2.1797	1.1049	2.7917	2.1554	3.5446	2.6578	3.0865	2.5165	1.7798		3.2300	3.1213	4.3699	3.7432	3.7495	2.4569
H11	2.2302	2.8870	1.0995	4.2779	2.1134	5.4086	2.5758	3.1213	2.6445	3.2300		4.5674	2.4539	3.1004	6.3779	5.5687
H12	2.8870	2.2302	4.2779	1.0995	5.4086	2.1134	2.6445	3.2300	2.5758	3.1213	4.5674		6.3779	5.5687	2.4539	3.1004
H13	3.5323	4.4910	2.1357	5.8776	1.0944	6.7274	4.1663	3.7495	4.6761	4.3699	2.4539	6.3779		1.8702	7.7440	6.5973
H14	2.7957	3.8989	2.1348	5.0063	1.0963	5.6582	3.5594	2.4569	4.5107	3.7432	3.1004	5.5687	1.8702		6.5973	5.5062
H15	4.4910	3.5323	5.8776	2.1357	6.7274	1.0944	4.6761	4.3699	4.1663	3.7495	6.3779	2.4539	7.7440	6.5973		1.8702
H16	3.8989	2.7957	5.0063	2.1348	5.6582	1.0963	4.5107	3.7432	3.5594	2.4569	5.5687	3.1004	6.5973	5.5062	1.8702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.069	C1	C2	H9	108.766
C1	C2	H10	109.405	C1	C3	C5	124.669
C1	C3	H11	116.348	C2	C1	C3	112.069
C2	C1	H7	108.766	C2	C1	H8	109.405
C2	C4	C6	124.669	C2	C4	H12	116.348
C3	C1	H7	109.481	C3	C1	H8	109.874
C3	C5	H13	121.505	C3	C5	H14	121.268
C4	C2	H9	109.481	C4	C2	H10	109.874
C4	C6	H15	121.505	C4	C6	H16	121.268
C5	C3	H11	118.977	C6	C4	H12	118.977
H7	C1	H8	107.113	H9	C2	H10	107.113
H13	C5	H14	117.227	H15	C6	H16	117.227

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

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

States and conformations

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