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	hartrees
Energy at 0K	-233.936420
Energy at 298.15K	-233.946117
HF Energy	-233.010244
Nuclear repulsion energy	210.647120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	3141	7.52
2	A	3155	3056	2.80
3	A	3144	3045	31.63
4	A	3087	2991	30.10
5	A	3019	2925	6.53
6	A	1706	1653	4.67
7	A	1476	1430	4.68
8	A	1453	1407	1.01
9	A	1368	1325	0.11
10	A	1316	1275	0.70
11	A	1241	1202	0.00
12	A	1085	1051	0.10
13	A	1058	1025	2.23
14	A	1006	974	9.68
15	A	951	921	0.03
16	A	937	907	15.05
17	A	776	752	0.12
18	A	628	608	6.13
19	A	413	400	0.06
20	A	350	339	0.06
21	A	93	90	0.03
22	A	73	71	0.03
23	B	3243	3141	27.44
24	B	3155	3056	10.57
25	B	3143	3045	8.03
26	B	3069	2972	4.09
27	B	3023	2928	41.66
28	B	1709	1656	16.81
29	B	1487	1440	6.25
30	B	1455	1409	0.01
31	B	1323	1281	0.33
32	B	1304	1263	0.00
33	B	1261	1221	5.15
34	B	1180	1144	0.65
35	B	1008	977	30.75
36	B	959	929	1.49
37	B	939	909	12.94
38	B	936	907	43.26
39	B	653	632	18.16
40	B	431	418	1.81
41	B	215	209	0.21
42	B	104	101	0.11

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	0.456	2.833	0.621
C6	-0.456	-2.833	0.621
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	-1.228
H12	-1.075	-2.015	-1.228
H13	1.103	3.712	0.546
H14	-0.173	2.748	1.515
H15	-1.103	-3.712	0.546
H16	0.173	-2.748	1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5474	1.5128	2.5382	2.5363	3.6004	1.1077	1.1051	2.1735	2.1799	2.2304	2.8874	3.5329	2.7961	4.4914	3.8992
C2	1.5474		2.5382	1.5128	3.6004	2.5363	2.1735	2.1799	1.1077	1.1051	2.8874	2.2304	4.4914	3.8992	3.5329	2.7961
C3	1.5128	2.5382		3.8810	1.3496	4.9038	2.1526	2.1556	2.7431	2.7919	1.0996	4.2783	2.1362	2.1353	5.8782	5.0067
C4	2.5382	1.5128	3.8810		4.9038	1.3496	2.7431	2.7919	2.1526	2.1556	4.2783	1.0996	5.8782	5.0067	2.1362	2.1353
C5	2.5363	3.6004	1.3496	4.9038		5.7381	3.2488	2.6582	3.9607	3.5448	2.1139	5.4093	1.0945	1.0964	6.7281	5.6585
C6	3.6004	2.5363	4.9038	1.3496	5.7381		3.9607	3.5448	3.2488	2.6582	5.4093	2.1139	6.7281	5.6585	1.0945	1.0964
H7	1.1077	2.1735	2.1526	2.7431	3.2488	3.9607		1.7800	2.5281	3.0867	2.5760	2.6448	4.1670	3.5601	4.6766	4.5111
H8	1.1051	2.1799	2.1556	2.7919	2.6582	3.5448	1.7800		3.0867	2.5166	3.1216	3.2304	3.7500	2.4573	4.3701	3.7433
H9	2.1735	1.1077	2.7431	2.1526	3.9607	3.2488	2.5281	3.0867		1.7800	2.6448	2.5760	4.6766	4.5111	4.1670	3.5601
H10	2.1799	1.1051	2.7919	2.1556	3.5448	2.6582	3.0867	2.5166	1.7800		3.2304	3.1216	4.3701	3.7433	3.7500	2.4573
H11	2.2304	2.8874	1.0996	4.2783	2.1139	5.4093	2.5760	3.1216	2.6448	3.2304		4.5678	2.4544	3.1010	6.3787	5.5695
H12	2.8874	2.2304	4.2783	1.0996	5.4093	2.1139	2.6448	3.2304	2.5760	3.1216	4.5678		6.3787	5.5695	2.4544	3.1010
H13	3.5329	4.4914	2.1362	5.8782	1.0945	6.7281	4.1670	3.7500	4.6766	4.3701	2.4544	6.3787		1.8704	7.7447	6.5977
H14	2.7961	3.8992	2.1353	5.0067	1.0964	5.6585	3.5601	2.4573	4.5111	3.7433	3.1010	5.5695	1.8704		6.5977	5.5061
H15	4.4914	3.5329	5.8782	2.1362	6.7281	1.0945	4.6766	4.3701	4.1670	3.7500	6.3787	2.4544	7.7447	6.5977		1.8704
H16	3.8992	2.7961	5.0067	2.1353	5.6585	1.0964	4.5111	3.7433	3.5601	2.4573	5.5695	3.1010	6.5977	5.5061	1.8704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.068	C1	C2	H9	108.765
C1	C2	H10	109.403	C1	C3	C5	124.669
C1	C3	H11	116.347	C2	C1	C3	112.068
C2	C1	H7	108.765	C2	C1	H8	109.403
C2	C4	C6	124.669	C2	C4	H12	116.347
C3	C1	H7	109.484	C3	C1	H8	109.872
C3	C5	H13	121.503	C3	C5	H14	121.264
C4	C2	H9	109.484	C4	C2	H10	109.872
C4	C6	H15	121.503	C4	C6	H16	121.264
C5	C3	H11	118.977	C6	C4	H12	118.977
H7	C1	H8	107.115	H9	C2	H10	107.115
H13	C5	H14	117.233	H15	C6	H16	117.233

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

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

States and conformations

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