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	hartrees
Energy at 0K	-234.506448
Energy at 298.15K	-234.516247
HF Energy	-234.142410
Nuclear repulsion energy	212.990382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3105	6.14
2	A	3156	3028	0.45
3	A	3141	3014	32.85
4	A	3091	2966	21.77
5	A	3027	2904	6.11
6	A	1703	1634	6.29
7	A	1493	1433	3.78
8	A	1463	1404	2.21
9	A	1372	1316	0.24
10	A	1329	1275	0.65
11	A	1254	1203	0.00
12	A	1099	1055	0.06
13	A	1041	999	0.44
14	A	1035	993	10.19
15	A	960	921	2.97
16	A	950	911	16.81
17	A	789	757	0.25
18	A	639	613	7.41
19	A	416	400	0.03
20	A	353	339	0.07
21	A	99	95	0.04
22	A	74	71	0.05
23	B	3237	3105	22.23
24	B	3156	3027	7.16
25	B	3141	3014	10.47
26	B	3073	2948	5.93
27	B	3032	2909	33.80
28	B	1706	1637	24.67
29	B	1508	1447	8.30
30	B	1467	1407	0.11
31	B	1336	1282	0.47
32	B	1321	1267	0.14
33	B	1283	1231	2.88
34	B	1188	1140	1.31
35	B	1039	997	24.28
36	B	968	929	3.06
37	B	952	913	66.28
38	B	941	903	0.41
39	B	670	643	20.41
40	B	439	421	2.00
41	B	221	212	0.21
42	B	116	111	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.643	-0.296
C2	0.422	-0.643	-0.296
C3	0.422	1.876	-0.337
C4	-0.422	-1.876	-0.337
C5	0.440	2.821	0.598
C6	-0.440	-2.821	0.598
H7	-1.083	0.624	-1.167
H8	-1.061	0.658	0.588
H9	1.083	-0.624	-1.167
H10	1.061	-0.658	0.588
H11	1.070	1.981	-1.200
H12	-1.070	-1.981	-1.200
H13	1.080	3.687	0.514
H14	-0.189	2.754	1.475
H15	-1.080	-3.687	0.514
H16	0.189	-2.754	1.475

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5373	1.4949	2.5193	2.5069	3.5768	1.0935	1.0905	2.1505	2.1610	2.1992	2.8503	3.4893	2.7658	4.4532	3.8792
C2	1.5373		2.5193	1.4949	3.5768	2.5069	2.1505	2.1610	1.0935	1.0905	2.8503	2.1992	4.4532	3.8792	3.4893	2.7658
C3	1.4949	2.5193		3.8461	1.3290	4.8660	2.1261	2.1299	2.7154	2.7726	1.0849	4.2251	2.1059	2.1042	5.8244	4.9781
C4	2.5193	1.4949	3.8461		4.8660	1.3290	2.7154	2.7726	2.1261	2.1299	4.2251	1.0849	5.8244	4.9781	2.1059	2.1042
C5	2.5069	3.5768	1.3290	4.8660		5.7097	3.2030	2.6323	3.9227	3.5337	2.0819	5.3454	1.0797	1.0815	6.6829	5.6493
C6	3.5768	2.5069	4.8660	1.3290	5.7097		3.9227	3.5337	3.2030	2.6323	5.3454	2.0819	6.6829	5.6493	1.0797	1.0815
H7	1.0935	2.1505	2.1261	2.7154	3.2030	3.9227		1.7551	2.4986	3.0519	2.5456	2.6050	4.1088	3.5098	4.6262	4.4727
H8	1.0905	2.1610	2.1299	2.7726	2.6323	3.5337	1.7551		3.0519	2.4963	3.0805	3.1882	3.7091	2.4375	4.3454	3.7407
H9	2.1505	1.0935	2.7154	2.1261	3.9227	3.2030	2.4986	3.0519		1.7551	2.6050	2.5456	4.6262	4.4727	4.1088	3.5098
H10	2.1610	1.0905	2.7726	2.1299	3.5337	2.6323	3.0519	2.4963	1.7551		3.1882	3.0805	4.3454	3.7407	3.7091	2.4375
H11	2.1992	2.8503	1.0849	4.2251	2.0819	5.3454	2.5456	3.0805	2.6050	3.1882		4.5039	2.4181	3.0562	6.2997	5.5102
H12	2.8503	2.1992	4.2251	1.0849	5.3454	2.0819	2.6050	3.1882	2.5456	3.0805	4.5039		6.2997	5.5102	2.4181	3.0562
H13	3.4893	4.4532	2.1059	5.8244	1.0797	6.6829	4.1088	3.7091	4.6262	4.3454	2.4181	6.2997		1.8442	7.6829	6.5730
H14	2.7658	3.8792	2.1042	4.9781	1.0815	5.6493	3.5098	2.4375	4.4727	3.7407	3.0562	5.5102	1.8442		6.5730	5.5217
H15	4.4532	3.4893	5.8244	2.1059	6.6829	1.0797	4.6262	4.3454	4.1088	3.7091	6.2997	2.4181	7.6829	6.5730		1.8442
H16	3.8792	2.7658	4.9781	2.1042	5.6493	1.0815	4.4727	3.7407	3.5098	2.4375	5.5102	3.0562	6.5730	5.5217	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.361	C1	C2	H9	108.476
C1	C2	H10	109.465	C1	C3	C5	125.086
C1	C3	H11	116.060	C2	C1	C3	112.361
C2	C1	H7	108.476	C2	C1	H8	109.465
C2	C4	C6	125.086	C2	C4	H12	116.060
C3	C1	H7	109.473	C3	C1	H8	109.954
C3	C5	H13	121.583	C3	C5	H14	121.267
C4	C2	H9	109.473	C4	C2	H10	109.954
C4	C6	H15	121.583	C4	C6	H16	121.267
C5	C3	H11	118.849	C6	C4	H12	118.849
H7	C1	H8	106.953	H9	C2	H10	106.953
H13	C5	H14	117.150	H15	C6	H16	117.150

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

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