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	hartrees
Energy at 0K	-233.898973
Energy at 298.15K	-233.908698
HF Energy	-233.001118
Nuclear repulsion energy	210.658213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3125	7.37
2	A	3168	3039	0.88
3	A	3154	3026	34.59
4	A	3109	2983	29.08
5	A	3041	2918	6.82
6	A	1724	1654	3.68
7	A	1481	1421	3.59
8	A	1457	1398	1.43
9	A	1383	1327	0.16
10	A	1317	1264	1.11
11	A	1246	1196	0.01
12	A	1091	1047	0.09
13	A	1070	1026	2.26
14	A	1018	977	7.56
15	A	955	916	0.07
16	A	931	893	13.02
17	A	784	752	0.20
18	A	631	605	5.44
19	A	415	398	0.03
20	A	353	339	0.05
21	A	97	93	0.02
22	A	75	72	0.01
23	B	3257	3125	26.68
24	B	3167	3039	10.13
25	B	3154	3026	9.45
26	B	3091	2965	3.50
27	B	3043	2920	46.80
28	B	1727	1657	9.14
29	B	1492	1432	5.27
30	B	1456	1397	0.09
31	B	1326	1273	0.32
32	B	1310	1257	0.00
33	B	1268	1217	7.73
34	B	1185	1137	0.99
35	B	1020	979	23.07
36	B	966	927	2.37
37	B	943	905	0.09
38	B	931	893	47.08
39	B	654	628	14.46
40	B	433	416	1.48
41	B	215	207	0.17
42	B	110	105	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.645	-0.309
C2	0.425	-0.645	-0.309
C3	0.425	1.895	-0.345
C4	-0.425	-1.895	-0.345
C5	0.440	2.839	0.616
C6	-0.440	-2.839	0.616
H7	-1.095	0.630	-1.192
H8	-1.075	0.658	0.587
H9	1.095	-0.630	-1.192
H10	1.075	-0.658	0.587
H11	1.080	2.013	-1.222
H12	-1.080	-2.013	-1.222
H13	1.085	3.723	0.541
H14	-0.196	2.757	1.507
H15	-1.085	-3.723	0.541
H16	0.196	-2.757	1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5443	1.5118	2.5396	2.5336	3.6046	1.1093	1.1065	2.1717	2.1790	2.2296	2.8854	3.5322	2.7949	4.4983	3.9059
C2	1.5443		2.5396	1.5118	3.6046	2.5336	2.1717	2.1790	1.1093	1.1065	2.8854	2.2296	4.4983	3.9059	3.5322	2.7949
C3	1.5118	2.5396		3.8833	1.3476	4.9072	2.1515	2.1555	2.7459	2.7939	1.1013	4.2780	2.1361	2.1354	5.8839	5.0120
C4	2.5396	1.5118	3.8833		4.9072	1.3476	2.7459	2.7939	2.1515	2.1555	4.2780	1.1013	5.8839	5.0120	2.1361	2.1354
C5	2.5336	3.6046	1.3476	4.9072		5.7462	3.2419	2.6559	3.9666	3.5544	2.1147	5.4066	1.0964	1.0981	6.7374	5.6720
C6	3.6046	2.5336	4.9072	1.3476	5.7462		3.9666	3.5544	3.2419	2.6559	5.4066	2.1147	6.7374	5.6720	1.0964	1.0981
H7	1.1093	2.1717	2.1515	2.7459	3.2419	3.9666		1.7795	2.5268	3.0876	2.5781	2.6426	4.1622	3.5526	4.6852	4.5197
H8	1.1065	2.1790	2.1555	2.7939	2.6559	3.5544	1.7795		3.0876	2.5205	3.1227	3.2255	3.7496	2.4546	4.3813	3.7585
H9	2.1717	1.1093	2.7459	2.1515	3.9666	3.2419	2.5268	3.0876		1.7795	2.6426	2.5781	4.6852	4.5197	4.1622	3.5526
H10	2.1790	1.1065	2.7939	2.1555	3.5544	2.6559	3.0876	2.5205	1.7795		3.2255	3.1227	4.3813	3.7585	3.7496	2.4546
H11	2.2296	2.8854	1.1013	4.2780	2.1147	5.4066	2.5781	3.1227	2.6426	3.2255		4.5685	2.4562	3.1036	6.3791	5.5660
H12	2.8854	2.2296	4.2780	1.1013	5.4066	2.1147	2.6426	3.2255	2.5781	3.1227	4.5685		6.3791	5.5660	2.4562	3.1036
H13	3.5322	4.4983	2.1361	5.8839	1.0964	6.7374	4.1622	3.7496	4.6852	4.3813	2.4562	6.3791		1.8729	7.7556	6.6117
H14	2.7949	3.9059	2.1354	5.0120	1.0981	5.6720	3.5526	2.4546	4.5197	3.7585	3.1036	5.5660	1.8729		6.6117	5.5282
H15	4.4983	3.5322	5.8839	2.1361	6.7374	1.0964	4.6852	4.3813	4.1622	3.7496	6.3791	2.4562	7.7556	6.6117		1.8729
H16	3.9059	2.7949	5.0120	2.1354	5.6720	1.0981	4.5197	3.7585	3.5526	2.4546	5.5660	3.1036	6.6117	5.5282	1.8729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.394	C1	C2	H9	108.740
C1	C2	H10	109.463	C1	C3	C5	124.669
C1	C3	H11	116.244	C2	C1	C3	112.394
C2	C1	H7	108.740	C2	C1	H8	109.463
C2	C4	C6	124.669	C2	C4	H12	116.244
C3	C1	H7	109.378	C3	C1	H8	109.853
C3	C5	H13	121.517	C3	C5	H14	121.308
C4	C2	H9	109.378	C4	C2	H10	109.853
C4	C6	H15	121.517	C4	C6	H16	121.308
C5	C3	H11	119.082	C6	C4	H12	119.082
H7	C1	H8	106.852	H9	C2	H10	106.852
H13	C5	H14	117.175	H15	C6	H16	117.175

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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