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	hartrees
Energy at 0K	-233.900625
Energy at 298.15K	-233.910354
HF Energy	-233.024429
Nuclear repulsion energy	211.680857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3088	9.75
2	A	3142	3009	0.16
3	A	3130	2997	44.20
4	A	3088	2957	27.70
5	A	3023	2895	6.84
6	A	1718	1645	5.27
7	A	1518	1453	3.04
8	A	1473	1410	3.88
9	A	1398	1338	0.23
10	A	1334	1277	0.92
11	A	1266	1212	0.13
12	A	1106	1059	0.09
13	A	1066	1021	2.38
14	A	1012	969	10.10
15	A	964	923	0.02
16	A	911	872	17.83
17	A	785	752	0.35
18	A	630	603	7.06
19	A	423	405	0.01
20	A	355	340	0.12
21	A	95	91	0.01
22	A	75	72	0.01
23	B	3225	3088	33.58
24	B	3142	3008	11.44
25	B	3129	2996	11.38
26	B	3069	2938	4.55
27	B	3027	2898	46.16
28	B	1721	1647	10.97
29	B	1531	1465	9.72
30	B	1472	1409	0.54
31	B	1348	1290	0.40
32	B	1328	1271	0.17
33	B	1288	1233	1.44
34	B	1198	1147	1.88
35	B	1014	971	33.95
36	B	976	935	2.22
37	B	947	907	0.10
38	B	911	872	67.93
39	B	657	629	20.58
40	B	440	421	1.30
41	B	221	211	0.22
42	B	108	104	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.643	-0.311
C2	0.425	-0.643	-0.311
C3	0.425	1.887	-0.345
C4	-0.425	-1.887	-0.345
C5	0.454	2.818	0.618
C6	-0.454	-2.818	0.618
H7	-1.095	0.631	-1.185
H8	-1.067	0.653	0.580
H9	1.095	-0.631	-1.185
H10	1.067	-0.653	0.580
H11	1.067	2.009	-1.222
H12	-1.067	-2.009	-1.222
H13	1.095	3.694	0.547
H14	-0.168	2.737	1.509
H15	-1.095	-3.694	0.547
H16	0.168	-2.737	1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5411	1.5074	2.5301	2.5236	3.5838	1.1011	1.0983	2.1672	2.1680	2.2187	2.8765	3.5154	2.7863	4.4714	3.8839
C2	1.5411		2.5301	1.5074	3.5838	2.5236	2.1672	2.1680	1.1011	1.0983	2.8765	2.2187	4.4714	3.8839	3.5154	2.7863
C3	1.5074	2.5301		3.8689	1.3398	4.8828	2.1432	2.1459	2.7379	2.7787	1.0936	4.2634	2.1235	2.1237	5.8529	4.9883
C4	2.5301	1.5074	3.8689		4.8828	1.3398	2.7379	2.7787	2.1432	2.1459	4.2634	1.0936	5.8529	4.9883	2.1235	2.1237
C5	2.5236	3.5838	1.3398	4.8828		5.7094	3.2299	2.6463	3.9447	3.5256	2.1013	5.3854	1.0879	1.0896	6.6946	5.6334
C6	3.5838	2.5236	4.8828	1.3398	5.7094		3.9447	3.5256	3.2299	2.6463	5.3854	2.1013	6.6946	5.6334	1.0879	1.0896
H7	1.1011	2.1672	2.1432	2.7379	3.2299	3.9447		1.7651	2.5275	3.0723	2.5639	2.6407	4.1445	3.5426	4.6591	4.4939
H8	1.0983	2.1680	2.1459	2.7787	2.6463	3.5256	1.7651		3.0723	2.5028	3.1047	3.2146	3.7316	2.4522	4.3476	3.7258
H9	2.1672	1.1011	2.7379	2.1432	3.9447	3.2299	2.5275	3.0723		1.7651	2.6407	2.5639	4.6591	4.4939	4.1445	3.5426
H10	2.1680	1.0983	2.7787	2.1459	3.5256	2.6463	3.0723	2.5028	1.7651		3.2146	3.1047	4.3476	3.7258	3.7316	2.4522
H11	2.2187	2.8765	1.0936	4.2634	2.1013	5.3854	2.5639	3.1047	2.6407	3.2146		4.5498	2.4428	3.0840	6.3506	5.5487
H12	2.8765	2.2187	4.2634	1.0936	5.3854	2.1013	2.6407	3.2146	2.5639	3.1047	4.5498		6.3506	5.5487	2.4428	3.0840
H13	3.5154	4.4714	2.1235	5.8529	1.0879	6.6946	4.1445	3.7316	4.6591	4.3476	2.4428	6.3506		1.8542	7.7061	6.5683
H14	2.7863	3.8839	2.1237	4.9883	1.0896	5.6334	3.5426	2.4522	4.4939	3.7258	3.0840	5.5487	1.8542		6.5683	5.4838
H15	4.4714	3.5154	5.8529	2.1235	6.6946	1.0879	4.6591	4.3476	4.1445	3.7316	6.3506	2.4428	7.7061	6.5683		1.8542
H16	3.8839	2.7863	4.9883	2.1237	5.6334	1.0896	4.4939	3.7258	3.5426	2.4522	5.5487	3.0840	6.5683	5.4838	1.8542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.181	C1	C2	H9	109.071
C1	C2	H10	109.302	C1	C3	C5	124.732
C1	C3	H11	116.175	C2	C1	C3	112.181
C2	C1	H7	109.071	C2	C1	H8	109.302
C2	C4	C6	124.732	C2	C4	H12	116.175
C3	C1	H7	109.505	C3	C1	H8	109.886
C3	C5	H13	121.677	C3	C5	H14	121.560
C4	C2	H9	109.505	C4	C2	H10	109.886
C4	C6	H15	121.677	C4	C6	H16	121.560
C5	C3	H11	119.086	C6	C4	H12	119.086
H7	C1	H8	106.743	H9	C2	H10	106.743
H13	C5	H14	116.763	H15	C6	H16	116.763

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

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

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