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	hartrees
Energy at 0K	-234.351293
Energy at 298.15K
HF Energy	-234.068368
Nuclear repulsion energy	212.287093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3280	8.48
2	A	3192	3192	0.62
3	A	3176	3176	38.47
4	A	3128	3128	27.51
5	A	3055	3055	8.43
6	A	1733	1733	4.20
7	A	1515	1515	2.43
8	A	1482	1482	1.60
9	A	1393	1393	0.56
10	A	1342	1342	1.11
11	A	1262	1262	0.13
12	A	1106	1106	0.06
13	A	1052	1052	0.45
14	A	1041	1041	8.90
15	A	965	965	0.00
16	A	942	942	14.85
17	A	794	794	0.35
18	A	639	639	5.65
19	A	420	420	0.01
20	A	352	352	0.06
21	A	98	98	0.02
22	A	74	74	0.02
23	B	3280	3280	29.34
24	B	3192	3192	9.53
25	B	3176	3176	13.61
26	B	3111	3111	5.28
27	B	3060	3060	43.48
28	B	1736	1736	10.86
29	B	1529	1529	4.79
30	B	1484	1484	0.12
31	B	1349	1349	0.57
32	B	1331	1331	0.05
33	B	1291	1291	5.04
34	B	1199	1199	1.67
35	B	1045	1045	20.13
36	B	977	977	3.98
37	B	949	949	0.52
38	B	942	942	54.48
39	B	667	667	15.49
40	B	440	440	1.82
41	B	219	219	0.19
42	B	113	113	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.645	-0.301
C2	0.423	-0.645	-0.301
C3	0.423	1.884	-0.341
C4	-0.423	-1.884	-0.341
C5	0.445	2.824	0.606
C6	-0.445	-2.824	0.606
H7	-1.088	0.626	-1.172
H8	-1.063	0.658	0.585
H9	1.088	-0.626	-1.172
H10	1.063	-0.658	0.585
H11	1.067	1.994	-1.210
H12	-1.067	-1.994	-1.210
H13	1.082	3.696	0.529
H14	-0.179	2.751	1.489
H15	-1.082	-3.696	0.529
H16	0.179	-2.751	1.489

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5414	1.5007	2.5291	2.5150	3.5853	1.0966	1.0933	2.1580	2.1651	2.2064	2.8646	3.5017	2.7756	4.4678	3.8860
C2	1.5414		2.5291	1.5007	3.5853	2.5150	2.1580	2.1651	1.0966	1.0933	2.8646	2.2064	4.4678	3.8860	3.5017	2.7756
C3	1.5007	2.5291		3.8619	1.3342	4.8801	2.1346	2.1371	2.7272	2.7800	1.0880	4.2449	2.1148	2.1128	5.8442	4.9897
C4	2.5291	1.5007	3.8619		4.8801	1.3342	2.7272	2.7800	2.1346	2.1371	4.2449	1.0880	5.8442	4.9897	2.1148	2.1128
C5	2.5150	3.5853	1.3342	4.8801		5.7177	3.2161	2.6394	3.9346	3.5363	2.0913	5.3668	1.0825	1.0842	6.6965	5.6512
C6	3.5853	2.5150	4.8801	1.3342	5.7177		3.9346	3.5363	3.2161	2.6394	5.3668	2.0913	6.6965	5.6512	1.0825	1.0842
H7	1.0966	2.1580	2.1346	2.7272	3.2161	3.9346		1.7575	2.5116	3.0602	2.5536	2.6211	4.1263	3.5252	4.6446	4.4834
H8	1.0933	2.1651	2.1371	2.7800	2.6394	3.5363	1.7575		3.0602	2.5000	3.0897	3.2024	3.7194	2.4458	4.3537	3.7396
H9	2.1580	1.0966	2.7272	2.1346	3.9346	3.2161	2.5116	3.0602		1.7575	2.6211	2.5536	4.6446	4.4834	4.1263	3.5252
H10	2.1651	1.0933	2.7800	2.1371	3.5363	2.6394	3.0602	2.5000	1.7575		3.2024	3.0897	4.3537	3.7396	3.7194	2.4458
H11	2.2064	2.8646	1.0880	4.2449	2.0913	5.3668	2.5536	3.0897	2.6211	3.2024		4.5242	2.4326	3.0683	6.3262	5.5316
H12	2.8646	2.2064	4.2449	1.0880	5.3668	2.0913	2.6211	3.2024	2.5536	3.0897	4.5242		6.3262	5.5316	2.4326	3.0683
H13	3.5017	4.4678	2.1148	5.8442	1.0825	6.6965	4.1263	3.7194	4.6446	4.3537	2.4326	6.3262		1.8456	7.7016	6.5804
H14	2.7756	3.8860	2.1128	4.9897	1.0842	5.6512	3.5252	2.4458	4.4834	3.7396	3.0683	5.5316	1.8456		6.5804	5.5145
H15	4.4678	3.5017	5.8442	2.1148	6.6965	1.0825	4.6446	4.3537	4.1263	3.7194	6.3262	2.4326	7.7016	6.5804		1.8456
H16	3.8860	2.7756	4.9897	2.1128	5.6512	1.0842	4.4834	3.7396	3.5252	2.4458	5.5316	3.0683	6.5804	5.5145	1.8456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.466	C1	C2	H9	108.603
C1	C2	H10	109.344	C1	C3	C5	124.933
C1	C3	H11	116.008	C2	C1	C3	112.466
C2	C1	H7	108.603	C2	C1	H8	109.344
C2	C4	C6	124.933	C2	C4	H12	116.008
C3	C1	H7	109.556	C3	C1	H8	109.950
C3	C5	H13	121.763	C3	C5	H14	121.421
C4	C2	H9	109.556	C4	C2	H10	109.950
C4	C6	H15	121.763	C4	C6	H16	121.421
C5	C3	H11	119.053	C6	C4	H12	119.053
H7	C1	H8	106.750	H9	C2	H10	106.750
H13	C5	H14	116.816	H15	C6	H16	116.816

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

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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: B2PLYP=FULLultrafine/6-31G**

States and conformations

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