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	hartrees
Energy at 0K	-233.816797
Energy at 298.15K	-233.826539
HF Energy	-232.981111
Nuclear repulsion energy	211.745417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3097	8.94
2	A	3173	3022	0.93
3	A	3155	3004	38.52
4	A	3105	2957	29.83
5	A	3041	2896	7.30
6	A	1742	1659	3.61
7	A	1535	1462	2.05
8	A	1493	1422	2.50
9	A	1414	1347	0.46
10	A	1349	1285	0.99
11	A	1272	1211	0.12
12	A	1117	1064	0.10
13	A	1076	1025	2.21
14	A	1026	977	8.85
15	A	971	925	0.02
16	A	931	887	15.73
17	A	796	758	0.36
18	A	636	606	5.82
19	A	423	403	0.02
20	A	357	340	0.09
21	A	97	92	0.01
22	A	74	70	0.01
23	B	3252	3097	33.12
24	B	3173	3021	9.98
25	B	3154	3004	13.23
26	B	3087	2940	4.55
27	B	3045	2899	43.59
28	B	1744	1661	7.61
29	B	1547	1474	6.00
30	B	1492	1420	0.17
31	B	1357	1293	0.43
32	B	1339	1275	0.16
33	B	1302	1240	3.00
34	B	1211	1153	1.56
35	B	1029	980	25.90
36	B	989	942	1.96
37	B	955	910	0.12
38	B	931	887	56.84
39	B	663	631	15.33
40	B	443	421	1.44
41	B	220	209	0.17
42	B	109	104	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.424	0.642	-0.309
C2	0.424	-0.642	-0.309
C3	0.424	1.886	-0.341
C4	-0.424	-1.886	-0.341
C5	0.436	2.827	0.612
C6	-0.436	-2.827	0.612
H7	-1.095	0.629	-1.183
H8	-1.068	0.654	0.582
H9	1.095	-0.629	-1.183
H10	1.068	-0.654	0.582
H11	1.079	1.998	-1.210
H12	-1.079	-1.998	-1.210
H13	1.076	3.704	0.544
H14	-0.198	2.754	1.495
H15	-1.076	-3.704	0.544
H16	0.198	-2.754	1.495

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5396	1.5056	2.5285	2.5213	3.5890	1.1018	1.0991	2.1651	2.1677	2.2155	2.8656	3.5145	2.7859	4.4772	3.8954
C2	1.5396		2.5285	1.5056	3.5890	2.5213	2.1651	2.1677	1.1018	1.0991	2.8656	2.2155	4.4772	3.8954	3.5145	2.7859
C3	1.5056	2.5285		3.8659	1.3390	4.8841	2.1434	2.1439	2.7354	2.7778	1.0934	4.2540	2.1249	2.1240	5.8551	4.9948
C4	2.5285	1.5056	3.8659		4.8841	1.3390	2.7354	2.7778	2.1434	2.1439	4.2540	1.0934	5.8551	4.9948	2.1249	2.1240
C5	2.5213	3.5890	1.3390	4.8841		5.7200	3.2236	2.6425	3.9491	3.5373	2.1018	5.3746	1.0882	1.0897	6.7039	5.6549
C6	3.5890	2.5213	4.8841	1.3390	5.7200		3.9491	3.5373	3.2236	2.6425	5.3746	2.1018	6.7039	5.6549	1.0882	1.0897
H7	1.1018	2.1651	2.1434	2.7354	3.2236	3.9491		1.7656	2.5248	3.0719	2.5687	2.6270	4.1412	3.5338	4.6649	4.5039
H8	1.0991	2.1677	2.1439	2.7778	2.6425	3.5373	1.7656		3.0719	2.5037	3.1025	3.2003	3.7284	2.4492	4.3582	3.7478
H9	2.1651	1.1018	2.7354	2.1434	3.9491	3.2236	2.5248	3.0719		1.7656	2.6270	2.5687	4.6649	4.5039	4.1412	3.5338
H10	2.1677	1.0991	2.7778	2.1439	3.5373	2.6425	3.0719	2.5037	1.7656		3.2003	3.1025	4.3582	3.7478	3.7284	2.4492
H11	2.2155	2.8656	1.0934	4.2540	2.1018	5.3746	2.5687	3.1025	2.6270	3.2003		4.5411	2.4471	3.0849	6.3429	5.5378
H12	2.8656	2.2155	4.2540	1.0934	5.3746	2.1018	2.6270	3.2003	2.5687	3.1025	4.5411		6.3429	5.5378	2.4471	3.0849
H13	3.5145	4.4772	2.1249	5.8551	1.0882	6.7039	4.1412	3.7284	4.6649	4.3582	2.4471	6.3429		1.8519	7.7146	6.5864
H14	2.7859	3.8954	2.1240	4.9948	1.0897	5.6549	3.5338	2.4492	4.5039	3.7478	3.0849	5.5378	1.8519		6.5864	5.5219
H15	4.4772	3.5145	5.8551	2.1249	6.7039	1.0882	4.6649	4.3582	4.1412	3.7284	6.3429	2.4471	7.7146	6.5864		1.8519
H16	3.8954	2.7859	4.9948	2.1240	5.6549	1.0897	4.5039	3.7478	3.5338	2.4492	5.5378	3.0849	6.5864	5.5219	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.256	C1	C2	H9	108.971
C1	C2	H10	109.338	C1	C3	C5	124.736
C1	C3	H11	116.051	C2	C1	C3	112.256
C2	C1	H7	108.971	C2	C1	H8	109.338
C2	C4	C6	124.736	C2	C4	H12	116.051
C3	C1	H7	109.612	C3	C1	H8	109.812
C3	C5	H13	121.857	C3	C5	H14	121.645
C4	C2	H9	109.612	C4	C2	H10	109.812
C4	C6	H15	121.857	C4	C6	H16	121.645
C5	C3	H11	119.208	C6	C4	H12	119.208
H7	C1	H8	106.690	H9	C2	H10	106.690
H13	C5	H14	116.498	H15	C6	H16	116.498

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

using model chemistry: QCISD/6-31G*

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/6-31G*

States and conformations

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