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	hartrees
Energy at 0K	-234.398521
Energy at 298.15K
HF Energy	-234.075742
Nuclear repulsion energy	212.682466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3265	6.81
2	A	3179	3179	0.28
3	A	3164	3164	32.58
4	A	3116	3116	22.77
5	A	3044	3044	6.79
6	A	1716	1716	4.59
7	A	1498	1498	3.12
8	A	1467	1467	2.13
9	A	1375	1375	0.37
10	A	1335	1335	0.99
11	A	1254	1254	0.06
12	A	1097	1097	0.07
13	A	1050	1050	0.12
14	A	1044	1044	7.92
15	A	961	961	0.45
16	A	950	950	12.60
17	A	792	792	0.39
18	A	643	643	5.42
19	A	418	418	0.00
20	A	351	351	0.02
21	A	98	98	0.02
22	A	75	75	0.03
23	B	3264	3264	21.58
24	B	3179	3179	7.04
25	B	3164	3164	10.82
26	B	3098	3098	4.82
27	B	3049	3049	36.67
28	B	1719	1719	12.60
29	B	1513	1513	5.07
30	B	1469	1469	0.11
31	B	1340	1340	0.66
32	B	1324	1324	0.09
33	B	1281	1281	4.97
34	B	1191	1191	1.67
35	B	1050	1050	16.82
36	B	970	970	3.77
37	B	951	951	50.26
38	B	944	944	1.08
39	B	672	672	14.74
40	B	435	435	2.09
41	B	220	220	0.21
42	B	114	114	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.644	-0.299
C2	0.423	-0.644	-0.299
C3	0.423	1.878	-0.343
C4	-0.423	-1.878	-0.343
C5	0.466	2.810	0.606
C6	-0.466	-2.810	0.606
H7	-1.090	0.622	-1.170
H8	-1.063	0.657	0.588
H9	1.090	-0.622	-1.170
H10	1.063	-0.657	0.588
H11	1.057	1.987	-1.221
H12	-1.057	-1.987	-1.221
H13	1.108	3.678	0.525
H14	-0.146	2.739	1.497
H15	-1.108	-3.678	0.525
H16	0.146	-2.739	1.497

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5409	1.4980	2.5224	2.5111	3.5709	1.0965	1.0932	2.1562	2.1650	2.2008	2.8581	3.4975	2.7736	4.4525	3.8719
C2	1.5409		2.5224	1.4980	3.5709	2.5111	2.1562	2.1650	1.0965	1.0932	2.8581	2.2008	4.4525	3.8719	3.4975	2.7736
C3	1.4980	2.5224		3.8512	1.3304	4.8659	2.1336	2.1366	2.7166	2.7756	1.0877	4.2309	2.1119	2.1094	5.8286	4.9780
C4	2.5224	1.4980	3.8512		4.8659	1.3304	2.7166	2.7756	2.1336	2.1366	4.2309	1.0877	5.8286	4.9780	2.1119	2.1094
C5	2.5111	3.5709	1.3304	4.8659		5.6978	3.2191	2.6408	3.9144	3.5187	2.0885	5.3542	1.0822	1.0840	6.6773	5.6295
C6	3.5709	2.5111	4.8659	1.3304	5.6978		3.9144	3.5187	3.2191	2.6408	5.3542	2.0885	6.6773	5.6295	1.0822	1.0840
H7	1.0965	2.1562	2.1336	2.7166	3.2191	3.9144		1.7582	2.5091	3.0590	2.5438	2.6094	4.1282	3.5331	4.6220	4.4648
H8	1.0932	2.1650	2.1366	2.7756	2.6408	3.5187	1.7582		3.0590	2.4989	3.0868	3.2032	3.7203	2.4492	4.3361	3.7178
H9	2.1562	1.0965	2.7166	2.1336	3.9144	3.2191	2.5091	3.0590		1.7582	2.6094	2.5438	4.6220	4.4648	4.1282	3.5331
H10	2.1650	1.0932	2.7756	2.1366	3.5187	2.6408	3.0590	2.4989	1.7582		3.2032	3.0868	4.3361	3.7178	3.7203	2.4492
H11	2.2008	2.8581	1.0877	4.2309	2.0885	5.3542	2.5438	3.0868	2.6094	3.2032		4.5005	2.4310	3.0656	6.3105	5.5267
H12	2.8581	2.2008	4.2309	1.0877	5.3542	2.0885	2.6094	3.2032	2.5438	3.0868	4.5005		6.3105	5.5267	2.4310	3.0656
H13	3.4975	4.4525	2.1119	5.8286	1.0822	6.6773	4.1282	3.7203	4.6220	4.3361	2.4310	6.3105		1.8442	7.6827	6.5609
H14	2.7736	3.8719	2.1094	4.9780	1.0840	5.6295	3.5331	2.4492	4.4648	3.7178	3.0656	5.5267	1.8442		6.5609	5.4855
H15	4.4525	3.4975	5.8286	2.1119	6.6773	1.0822	4.6220	4.3361	4.1282	3.7203	6.3105	2.4310	7.6827	6.5609		1.8442
H16	3.8719	2.7736	4.9780	2.1094	5.6295	1.0840	4.4648	3.7178	3.5331	2.4492	5.5267	3.0656	6.5609	5.4855	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.198	C1	C2	H9	108.504
C1	C2	H10	109.377	C1	C3	C5	125.097
C1	C3	H11	115.762	C2	C1	C3	112.198
C2	C1	H7	108.504	C2	C1	H8	109.377
C2	C4	C6	125.097	C2	C4	H12	115.762
C3	C1	H7	109.672	C3	C1	H8	110.107
C3	C5	H13	121.838	C3	C5	H14	121.446
C4	C2	H9	109.672	C4	C2	H10	110.107
C4	C6	H15	121.838	C4	C6	H16	121.446
C5	C3	H11	119.131	C6	C4	H12	119.131
H7	C1	H8	106.824	H9	C2	H10	106.824
H13	C5	H14	116.716	H15	C6	H16	116.716

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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(2df,p)

States and conformations

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