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	hartrees
Energy at 0K	-234.160389
Energy at 298.15K	-234.170209
HF Energy	-233.068072
Nuclear repulsion energy	214.116581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3279	3113	4.84
2	A	3202	3040	0.11
3	A	3184	3023	24.04
4	A	3131	2973	19.25
5	A	3071	2916	3.77
6	A	1711	1625	4.90
7	A	1496	1420	4.82
8	A	1470	1395	2.48
9	A	1371	1301	0.16
10	A	1332	1265	0.84
11	A	1258	1195	0.00
12	A	1101	1045	0.00
13	A	1069	1015	2.32
14	A	1044	991	8.51
15	A	968	919	0.84
16	A	960	912	13.05
17	A	793	753	0.36
18	A	652	619	6.19
19	A	424	402	0.02
20	A	353	335	0.03
21	A	95	90	0.03
22	A	75	72	0.02
23	B	3279	3113	17.34
24	B	3201	3039	5.73
25	B	3184	3023	7.34
26	B	3112	2954	3.56
27	B	3078	2922	32.22
28	B	1715	1628	13.61
29	B	1511	1435	8.80
30	B	1473	1398	0.06
31	B	1339	1271	0.82
32	B	1322	1255	0.01
33	B	1275	1210	0.94
34	B	1194	1134	1.74
35	B	1045	992	28.49
36	B	974	925	2.86
37	B	962	913	59.62
38	B	952	904	3.22
39	B	678	644	20.07
40	B	436	414	1.58
41	B	223	212	0.22
42	B	111	105	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.637	-0.311
C2	0.422	-0.637	-0.311
C3	0.422	1.862	-0.350
C4	-0.422	-1.862	-0.350
C5	0.486	2.766	0.623
C6	-0.486	-2.766	0.623
H7	-1.083	0.615	-1.177
H8	-1.053	0.650	0.574
H9	1.083	-0.615	-1.177
H10	1.053	-0.650	0.574
H11	1.036	1.996	-1.229
H12	-1.036	-1.996	-1.229
H13	1.129	3.626	0.550
H14	-0.111	2.661	1.514
H15	-1.129	-3.626	0.550
H16	0.111	-2.661	1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5289	1.4880	2.4993	2.4956	3.5295	1.0898	1.0875	2.1414	2.1494	2.1946	2.8556	3.4754	2.7434	4.4061	3.8075
C2	1.5289		2.4993	1.4880	3.5295	2.4956	2.1414	2.1494	1.0898	1.0875	2.8556	2.1946	4.4061	3.8075	3.4754	2.7434
C3	1.4880	2.4993		3.8180	1.3298	4.8151	2.1223	2.1212	2.6939	2.7503	1.0804	4.2170	2.1026	2.0978	5.7730	4.9021
C4	2.4993	1.4880	3.8180		4.8151	1.3298	2.6939	2.7503	2.1223	2.1212	4.2170	1.0804	5.7730	4.9021	2.1026	2.0978
C5	2.4956	3.5295	1.3298	4.8151		5.6162	3.2137	2.6165	3.8769	3.4633	2.0796	5.3313	1.0763	1.0781	6.5927	5.5124
C6	3.5295	2.4956	4.8151	1.3298	5.6162		3.8769	3.4633	3.2137	2.6165	5.3313	2.0796	6.5927	5.5124	1.0763	1.0781
H7	1.0898	2.1414	2.1223	2.6939	3.2137	3.8769		1.7523	2.4916	3.0390	2.5302	2.6125	4.1158	3.5180	4.5795	4.4055
H8	1.0875	2.1494	2.1212	2.7503	2.6165	3.4633	1.7523		3.0390	2.4760	3.0707	3.2027	3.6899	2.4113	4.2769	3.6342
H9	2.1414	1.0898	2.6939	2.1223	3.8769	3.2137	2.4916	3.0390		1.7523	2.6125	2.5302	4.5795	4.4055	4.1158	3.5180
H10	2.1494	1.0875	2.7503	2.1212	3.4633	2.6165	3.0390	2.4760	1.7523		3.2027	3.0707	4.2769	3.6342	3.6899	2.4113
H11	2.1946	2.8556	1.0804	4.2170	2.0796	5.3313	2.5302	3.0707	2.6125	3.2027		4.4983	2.4141	3.0472	6.2816	5.4839
H12	2.8556	2.1946	4.2170	1.0804	5.3313	2.0796	2.6125	3.2027	2.5302	3.0707	4.4983		6.2816	5.4839	2.4141	3.0472
H13	3.4754	4.4061	2.1026	5.7730	1.0763	6.5927	4.1158	3.6899	4.5795	4.2769	2.4141	6.2816		1.8436	7.5947	6.4413
H14	2.7434	3.8075	2.0978	4.9021	1.0781	5.5124	3.5180	2.4113	4.4055	3.6342	3.0472	5.4839	1.8436		6.4413	5.3270
H15	4.4061	3.4754	5.7730	2.1026	6.5927	1.0763	4.5795	4.2769	4.1158	3.6899	6.2816	2.4141	7.5947	6.4413		1.8436
H16	3.8075	2.7434	4.9021	2.0978	5.5124	1.0781	4.4055	3.6342	3.5180	2.4113	5.4839	3.0472	6.4413	5.3270	1.8436

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.868	C1	C2	H9	108.556
C1	C2	H10	109.309	C1	C3	C5	124.568
C1	C3	H11	116.507	C2	C1	C3	111.868
C2	C1	H7	108.556	C2	C1	H8	109.309
C2	C4	C6	124.568	C2	C4	H12	116.507
C3	C1	H7	109.874	C3	C1	H8	109.922
C3	C5	H13	121.467	C3	C5	H14	120.844
C4	C2	H9	109.874	C4	C2	H10	109.922
C4	C6	H15	121.467	C4	C6	H16	120.844
C5	C3	H11	118.909	C6	C4	H12	118.909
H7	C1	H8	107.188	H9	C2	H10	107.188
H13	C5	H14	117.689	H15	C6	H16	117.689

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

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

States and conformations

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