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	hartrees
Energy at 0K	-234.194627
Energy at 298.15K	-234.204399
HF Energy	-233.069885
Nuclear repulsion energy	213.971350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3103	4.18
2	A	3184	3029	0.01
3	A	3162	3008	24.66
4	A	3121	2969	18.33
5	A	3055	2907	2.28
6	A	1706	1623	4.94
7	A	1496	1423	4.27
8	A	1462	1391	2.57
9	A	1369	1302	0.07
10	A	1319	1255	0.74
11	A	1257	1196	0.00
12	A	1100	1046	0.06
13	A	1065	1014	2.16
14	A	1031	981	9.03
15	A	960	913	0.01
16	A	941	896	16.00
17	A	783	744	0.20
18	A	642	611	7.08
19	A	415	394	0.02
20	A	354	337	0.06
21	A	96	91	0.05
22	A	72	68	0.03
23	B	3261	3102	16.26
24	B	3183	3028	6.39
25	B	3162	3008	7.40
26	B	3102	2952	1.14
27	B	3063	2914	32.21
28	B	1710	1627	18.73
29	B	1510	1436	8.99
30	B	1466	1395	0.04
31	B	1332	1267	0.54
32	B	1318	1254	0.15
33	B	1270	1209	1.08
34	B	1189	1131	1.31
35	B	1035	985	27.25
36	B	972	924	3.61
37	B	945	899	5.84
38	B	941	895	55.89
39	B	670	638	20.72
40	B	433	412	1.72
41	B	222	211	0.21
42	B	111	106	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.637	-0.311
C2	0.423	-0.637	-0.311
C3	0.423	1.859	-0.344
C4	-0.423	-1.859	-0.344
C5	0.466	2.779	0.617
C6	-0.466	-2.779	0.617
H7	-1.083	0.617	-1.181
H8	-1.057	0.647	0.576
H9	1.083	-0.617	-1.181
H10	1.057	-0.647	0.576
H11	1.060	1.982	-1.212
H12	-1.060	-1.982	-1.212
H13	1.114	3.637	0.546
H14	-0.152	2.688	1.497
H15	-1.114	-3.637	0.546
H16	0.152	-2.688	1.497

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5291	1.4871	2.4961	2.4976	3.5393	1.0920	1.0902	2.1440	2.1511	2.1954	2.8414	3.4786	2.7476	4.4135	3.8279
C2	1.5291		2.4961	1.4871	3.5393	2.4976	2.1440	2.1511	1.0920	1.0902	2.8414	2.1954	4.4135	3.8279	3.4786	2.7476
C3	1.4871	2.4961		3.8133	1.3303	4.8189	2.1238	2.1229	2.6957	2.7442	1.0833	4.2076	2.1050	2.0995	5.7764	4.9131
C4	2.4961	1.4871	3.8133		4.8189	1.3303	2.6957	2.7442	2.1238	2.1229	4.2076	1.0833	5.7764	4.9131	2.1050	2.0995
C5	2.4976	3.5393	1.3303	4.8189		5.6349	3.2096	2.6201	3.8912	3.4768	2.0809	5.3227	1.0783	1.0799	6.6082	5.5459
C6	3.5393	2.4976	4.8189	1.3303	5.6349		3.8912	3.4768	3.2096	2.6201	5.3227	2.0809	6.6082	5.5459	1.0783	1.0799
H7	1.0920	2.1440	2.1238	2.6957	3.2096	3.8912		1.7572	2.4924	3.0438	2.5403	2.5991	4.1144	3.5108	4.5915	4.4295
H8	1.0902	2.1511	2.1229	2.7442	2.6201	3.4768	1.7572		3.0438	2.4795	3.0755	3.1793	3.6956	2.4149	4.2853	3.6654
H9	2.1440	1.0920	2.6957	2.1238	3.8912	3.2096	2.4924	3.0438		1.7572	2.5991	2.5403	4.5915	4.4295	4.1144	3.5108
H10	2.1511	1.0902	2.7442	2.1229	3.4768	2.6201	3.0438	2.4795	1.7572		3.1793	3.0755	4.2853	3.6654	3.6956	2.4149
H11	2.1954	2.8414	1.0833	4.2076	2.0809	5.3227	2.5403	3.0755	2.5991	3.1793		4.4945	2.4150	3.0507	6.2760	5.4742
H12	2.8414	2.1954	4.2076	1.0833	5.3227	2.0809	2.5991	3.1793	2.5403	3.0755	4.4945		6.2760	5.4742	2.4150	3.0507
H13	3.4786	4.4135	2.1050	5.7764	1.0783	6.6082	4.1144	3.6956	4.5915	4.2853	2.4150	6.2760		1.8470	7.6085	6.4685
H14	2.7476	3.8279	2.0995	4.9131	1.0799	5.5459	3.5108	2.4149	4.4295	3.6654	3.0507	5.4742	1.8470		6.4685	5.3844
H15	4.4135	3.4786	5.7764	2.1050	6.6082	1.0783	4.5915	4.2853	4.1144	3.6956	6.2760	2.4150	7.6085	6.4685		1.8470
H16	3.8279	2.7476	4.9131	2.0995	5.5459	1.0799	4.4295	3.6654	3.5108	2.4149	5.4742	3.0507	6.4685	5.3844	1.8470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.688	C1	C2	H9	108.621
C1	C2	H10	109.272	C1	C3	C5	124.776
C1	C3	H11	116.444	C2	C1	C3	111.688
C2	C1	H7	108.621	C2	C1	H8	109.272
C2	C4	C6	124.776	C2	C4	H12	116.444
C3	C1	H7	109.922	C3	C1	H8	109.953
C3	C5	H13	121.486	C3	C5	H14	120.811
C4	C2	H9	109.922	C4	C2	H10	109.953
C4	C6	H15	121.486	C4	C6	H16	120.811
C5	C3	H11	118.766	C6	C4	H12	118.766
H7	C1	H8	107.273	H9	C2	H10	107.273
H13	C5	H14	117.703	H15	C6	H16	117.703

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

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

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-pVTZ

States and conformations

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