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	hartrees
Energy at 0K	-233.882814
Energy at 298.15K	-233.892509
HF Energy	-233.010625
Nuclear repulsion energy	211.563857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3282	3181	5.22
2	A	3182	3084	1.80
3	A	3172	3074	27.31
4	A	3124	3028	23.60
5	A	3047	2953	3.41
6	A	1686	1634	4.39
7	A	1469	1424	5.34
8	A	1443	1399	1.07
9	A	1344	1302	0.06
10	A	1310	1270	0.81
11	A	1237	1198	0.00
12	A	1081	1047	0.01
13	A	1057	1024	2.36
14	A	1008	977	9.86
15	A	951	922	0.09
16	A	933	904	13.26
17	A	776	752	0.22
18	A	633	614	6.38
19	A	415	403	0.05
20	A	348	337	0.05
21	A	92	89	0.04
22	A	73	71	0.02
23	B	3282	3181	20.48
24	B	3182	3084	10.13
25	B	3172	3074	6.21
26	B	3105	3010	1.36
27	B	3054	2960	37.88
28	B	1690	1638	16.99
29	B	1479	1434	7.38
30	B	1448	1403	0.03
31	B	1316	1276	0.67
32	B	1297	1257	0.02
33	B	1246	1207	1.77
34	B	1177	1141	1.11
35	B	1010	978	34.43
36	B	960	930	2.80
37	B	937	908	1.67
38	B	933	904	56.74
39	B	657	637	21.71
40	B	428	415	1.69
41	B	218	212	0.22
42	B	105	102	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.428	0.643	-0.321
C2	0.428	-0.643	-0.321
C3	0.428	1.879	-0.355
C4	-0.428	-1.879	-0.355
C5	0.491	2.792	0.637
C6	-0.491	-2.792	0.637
H7	-1.095	0.624	-1.202
H8	-1.069	0.651	0.576
H9	1.095	-0.624	-1.202
H10	1.069	-0.651	0.576
H11	1.056	2.019	-1.244
H12	-1.056	-2.019	-1.244
H13	1.146	3.663	0.567
H14	-0.119	2.687	1.539
H15	-1.146	-3.663	0.567
H16	0.119	-2.687	1.539

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5440	1.5036	2.5215	2.5266	3.5668	1.1047	1.1026	2.1675	2.1724	2.2239	2.8858	3.5198	2.7815	4.4547	3.8532
C2	1.5440		2.5215	1.5036	3.5668	2.5266	2.1675	2.1724	1.1047	1.1026	2.8858	2.2239	4.4547	3.8532	3.5198	2.7815
C3	1.5036	2.5215		3.8534	1.3500	4.8627	2.1471	2.1476	2.7250	2.7709	1.0975	4.2639	2.1331	2.1305	5.8341	4.9526
C4	2.5215	1.5036	3.8534		4.8627	1.3500	2.7250	2.7709	2.1471	2.1476	4.2639	1.0975	5.8341	4.9526	2.1331	2.1305
C5	2.5266	3.5668	1.3500	4.8627		5.6704	3.2552	2.6495	3.9266	3.4926	2.1108	5.3921	1.0918	1.0937	6.6600	5.5657
C6	3.5668	2.5266	4.8627	1.3500	5.6704		3.9266	3.4926	3.2552	2.6495	5.3921	2.1108	6.6600	5.5657	1.0918	1.0937
H7	1.1047	2.1675	2.1471	2.7250	3.2552	3.9266		1.7778	2.5205	3.0770	2.5638	2.6433	4.1697	3.5667	4.6381	4.4664
H8	1.1026	2.1724	2.1476	2.7709	2.6495	3.4926	1.7778		3.0770	2.5035	3.1136	3.2310	3.7383	2.4444	4.3152	3.6721
H9	2.1675	1.1047	2.7250	2.1471	3.9266	3.2552	2.5205	3.0770		1.7778	2.6433	2.5638	4.6381	4.4664	4.1697	3.5667
H10	2.1724	1.1026	2.7709	2.1476	3.4926	2.6495	3.0770	2.5035	1.7778		3.2310	3.1136	4.3152	3.6721	3.7383	2.4444
H11	2.2239	2.8858	1.0975	4.2639	2.1108	5.3921	2.5638	3.1136	2.6433	3.2310		4.5563	2.4480	3.0937	6.3569	5.5467
H12	2.8858	2.2239	4.2639	1.0975	5.3921	2.1108	2.6433	3.2310	2.5638	3.1136	4.5563		6.3569	5.5467	2.4480	3.0937
H13	3.5198	4.4547	2.1331	5.8341	1.0918	6.6600	4.1697	3.7383	4.6381	4.3152	2.4480	6.3569		1.8696	7.6761	6.5056
H14	2.7815	3.8532	2.1305	4.9526	1.0937	5.5657	3.5667	2.4444	4.4664	3.6721	3.0937	5.5467	1.8696		6.5056	5.3795
H15	4.4547	3.5198	5.8341	2.1331	6.6600	1.0918	4.6381	4.3152	4.1697	3.7383	6.3569	2.4480	7.6761	6.5056		1.8696
H16	3.8532	2.7815	4.9526	2.1305	5.5657	1.0937	4.4664	3.6721	3.5667	2.4444	5.5467	3.0937	6.5056	5.3795	1.8696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.648	C1	C2	H9	108.700
C1	C2	H10	109.197	C1	C3	C5	124.509
C1	C3	H11	116.653	C2	C1	C3	111.648
C2	C1	H7	108.700	C2	C1	H8	109.197
C2	C4	C6	124.509	C2	C4	H12	116.653
C3	C1	H7	109.860	C3	C1	H8	110.023
C3	C5	H13	121.396	C3	C5	H14	120.987
C4	C2	H9	109.860	C4	C2	H10	110.023
C4	C6	H15	121.396	C4	C6	H16	120.987
C5	C3	H11	118.820	C6	C4	H12	118.820
H7	C1	H8	107.303	H9	C2	H10	107.303
H13	C5	H14	117.616	H15	C6	H16	117.616

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

using model chemistry: MP2=FULL/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: MP2=FULL/aug-cc-pVDZ

States and conformations

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