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	hartrees
Energy at 0K	-234.401347
Energy at 298.15K
HF Energy	-234.099780
Nuclear repulsion energy	212.321417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3243	10.74
2	A	3158	3158	0.18
3	A	3146	3146	50.51
4	A	3103	3103	27.67
5	A	3036	3036	8.66
6	A	1712	1712	6.24
7	A	1511	1511	3.20
8	A	1473	1473	3.04
9	A	1385	1385	0.47
10	A	1338	1338	1.05
11	A	1265	1265	0.14
12	A	1104	1104	0.03
13	A	1046	1046	1.25
14	A	1029	1029	10.68
15	A	964	964	0.00
16	A	927	927	19.10
17	A	792	792	0.34
18	A	635	635	7.63
19	A	422	422	0.01
20	A	352	352	0.11
21	A	97	97	0.02
22	A	76	76	0.02
23	B	3243	3243	35.89
24	B	3158	3158	12.58
25	B	3145	3145	13.80
26	B	3084	3084	6.95
27	B	3040	3040	46.61
28	B	1715	1715	14.78
29	B	1526	1526	9.75
30	B	1475	1475	0.27
31	B	1348	1348	0.71
32	B	1331	1331	0.02
33	B	1291	1291	1.41
34	B	1196	1196	2.12
35	B	1031	1031	29.98
36	B	976	976	4.30
37	B	945	945	0.10
38	B	928	928	71.52
39	B	665	665	23.00
40	B	440	440	1.53
41	B	222	222	0.26
42	B	113	113	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.644	-0.305
C2	0.423	-0.644	-0.305
C3	0.423	1.883	-0.342
C4	-0.423	-1.883	-0.342
C5	0.456	2.816	0.610
C6	-0.456	-2.816	0.610
H7	-1.089	0.629	-1.176
H8	-1.065	0.655	0.580
H9	1.089	-0.629	-1.176
H10	1.065	-0.655	0.580
H11	1.062	2.000	-1.216
H12	-1.062	-2.000	-1.216
H13	1.096	3.687	0.532
H14	-0.162	2.742	1.499
H15	-1.096	-3.687	0.532
H16	0.162	-2.742	1.499

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5416	1.5007	2.5280	2.5152	3.5797	1.0969	1.0937	2.1605	2.1653	2.2077	2.8692	3.5023	2.7790	4.4628	3.8813
C2	1.5416		2.5280	1.5007	3.5797	2.5152	2.1605	2.1653	1.0969	1.0937	2.8692	2.2077	4.4628	3.8813	3.5023	2.7790
C3	1.5007	2.5280		3.8605	1.3331	4.8750	2.1339	2.1386	2.7302	2.7764	1.0892	4.2486	2.1143	2.1140	5.8398	4.9852
C4	2.5280	1.5007	3.8605		4.8750	1.3331	2.7302	2.7764	2.1339	2.1386	4.2486	1.0892	5.8398	4.9852	2.1143	2.1140
C5	2.5152	3.5797	1.3331	4.8750		5.7061	3.2183	2.6428	3.9326	3.5252	2.0900	5.3699	1.0836	1.0854	6.6868	5.6369
C6	3.5797	2.5152	4.8750	1.3331	5.7061		3.9326	3.5252	3.2183	2.6428	5.3699	2.0900	6.6868	5.6369	1.0836	1.0854
H7	1.0969	2.1605	2.1339	2.7302	3.2183	3.9326		1.7572	2.5149	3.0622	2.5504	2.6300	4.1279	3.5329	4.6427	4.4822
H8	1.0937	2.1653	2.1386	2.7764	2.6428	3.5252	1.7572		3.0622	2.5018	3.0921	3.2062	3.7236	2.4525	4.3433	3.7274
H9	2.1605	1.0969	2.7302	2.1339	3.9326	3.2183	2.5149	3.0622		1.7572	2.6300	2.5504	4.6427	4.4822	4.1279	3.5329
H10	2.1653	1.0937	2.7764	2.1386	3.5252	2.6428	3.0622	2.5018	1.7572		3.2062	3.0921	4.3433	3.7274	3.7236	2.4525
H11	2.2077	2.8692	1.0892	4.2486	2.0900	5.3699	2.5504	3.0921	2.6300	3.2062		4.5290	2.4298	3.0695	6.3292	5.5382
H12	2.8692	2.2077	4.2486	1.0892	5.3699	2.0900	2.6300	3.2062	2.5504	3.0921	4.5290		6.3292	5.5382	2.4298	3.0695
H13	3.5023	4.4628	2.1143	5.8398	1.0836	6.6868	4.1279	3.7236	4.6427	4.3433	2.4298	6.3292		1.8468	7.6936	6.5686
H14	2.7790	3.8813	2.1140	4.9852	1.0854	5.6369	3.5329	2.4525	4.4822	3.7274	3.0695	5.5382	1.8468		6.5686	5.4937
H15	4.4628	3.5023	5.8398	2.1143	6.6868	1.0836	4.6427	4.3433	4.1279	3.7236	6.3292	2.4298	7.6936	6.5686		1.8468
H16	3.8813	2.7790	4.9852	2.1140	5.6369	1.0854	4.4822	3.7274	3.5329	2.4525	5.5382	3.0695	6.5686	5.4937	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.380	C1	C2	H9	108.760
C1	C2	H10	109.320	C1	C3	C5	125.028
C1	C3	H11	116.042	C2	C1	C3	112.380
C2	C1	H7	108.760	C2	C1	H8	109.320
C2	C4	C6	125.028	C2	C4	H12	116.042
C3	C1	H7	109.487	C3	C1	H8	110.046
C3	C5	H13	121.718	C3	C5	H14	121.541
C4	C2	H9	109.487	C4	C2	H10	110.046
C4	C6	H15	121.718	C4	C6	H16	121.541
C5	C3	H11	118.924	C6	C4	H12	118.924
H7	C1	H8	106.676	H9	C2	H10	106.676
H13	C5	H14	116.741	H15	C6	H16	116.741

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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/6-311G*

States and conformations

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