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	hartrees
Energy at 0K	-232.297260
Energy at 298.15K	-232.306978
HF Energy	-231.688109
Nuclear repulsion energy	210.393920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3067	9.42
2	A	3118	2997	0.05
3	A	3105	2985	37.11
4	A	3070	2951	19.28
5	A	3011	2894	3.38
6	A	1688	1623	3.85
7	A	1551	1491	1.37
8	A	1512	1453	2.07
9	A	1394	1340	1.41
10	A	1362	1309	0.40
11	A	1280	1230	0.38
12	A	1116	1073	0.08
13	A	1025	985	6.11
14	A	1001	962	2.98
15	A	962	924	1.69
16	A	947	910	12.13
17	A	792	761	0.70
18	A	626	602	5.65
19	A	433	416	0.00
20	A	350	337	0.13
21	A	91	88	0.00
22	A	70	67	0.01
23	B	3191	3067	33.23
24	B	3118	2996	9.44
25	B	3104	2984	7.40
26	B	3049	2931	1.56
27	B	3017	2900	38.02
28	B	1690	1624	4.21
29	B	1562	1501	7.33
30	B	1514	1455	0.11
31	B	1370	1316	0.79
32	B	1347	1295	0.16
33	B	1322	1271	0.14
34	B	1201	1155	2.71
35	B	1026	986	25.44
36	B	996	957	2.17
37	B	949	912	66.41
38	B	910	874	0.10
39	B	664	638	20.75
40	B	442	425	0.95
41	B	226	217	0.18
42	B	98	94	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.436	0.651	-0.324
C2	0.436	-0.651	-0.324
C3	0.436	1.903	-0.356
C4	-0.436	-1.903	-0.356
C5	0.507	2.805	0.638
C6	-0.507	-2.805	0.638
H7	-1.105	0.634	-1.200
H8	-1.065	0.657	0.579
H9	1.105	-0.634	-1.200
H10	1.065	-0.657	0.579
H11	1.049	2.030	-1.254
H12	-1.049	-2.030	-1.254
H13	1.157	3.678	0.582
H14	-0.090	2.704	1.546
H15	-1.157	-3.678	0.582
H16	0.090	-2.704	1.546

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5661	1.5258	2.5539	2.5405	3.5878	1.1028	1.1012	2.1893	2.1859	2.2293	2.9029	3.5388	2.7989	4.4813	3.8767
C2	1.5661		2.5539	1.5258	3.5878	2.5405	2.1893	2.1859	1.1028	1.1012	2.9029	2.2293	4.4813	3.8767	3.5388	2.7989
C3	1.5258	2.5539		3.9043	1.3442	4.9032	2.1668	2.1634	2.7565	2.7973	1.0942	4.2984	2.1338	2.1301	5.8794	4.9964
C4	2.5539	1.5258	3.9043		4.9032	1.3442	2.7565	2.7973	2.1668	2.1634	4.2984	1.0942	5.8794	4.9964	2.1338	2.1301
C5	2.5405	3.5878	1.3442	4.9032		5.7010	3.2693	2.6625	3.9453	3.5072	2.1146	5.4198	1.0899	1.0915	6.6936	5.5991
C6	3.5878	2.5405	4.9032	1.3442	5.7010		3.9453	3.5072	3.2693	2.6625	5.4198	2.1146	6.6936	5.5991	1.0899	1.0915
H7	1.1028	2.1893	2.1668	2.7565	3.2693	3.9453		1.7803	2.5484	3.0894	2.5669	2.6655	4.1904	3.5859	4.6669	4.4850
H8	1.1012	2.1859	2.1634	2.7973	2.6625	3.5072	1.7803		3.0894	2.5028	3.1167	3.2527	3.7504	2.4652	4.3362	3.6830
H9	2.1893	1.1028	2.7565	2.1668	3.9453	3.2693	2.5484	3.0894		1.7803	2.6655	2.5669	4.6669	4.4850	4.1904	3.5859
H10	2.1859	1.1012	2.7973	2.1634	3.5072	2.6625	3.0894	2.5028	1.7803		3.2527	3.1167	4.3362	3.6830	3.7504	2.4652
H11	2.2293	2.9029	1.0942	4.2984	2.1146	5.4198	2.5669	3.1167	2.6655	3.2527		4.5697	2.4698	3.0967	6.3890	5.5831
H12	2.9029	2.2293	4.2984	1.0942	5.4198	2.1146	2.6655	3.2527	2.5669	3.1167	4.5697		6.3890	5.5831	2.4698	3.0967
H13	3.5388	4.4813	2.1338	5.8794	1.0899	6.6936	4.1904	3.7504	4.6669	4.3362	2.4698	6.3890		1.8524	7.7118	6.5424
H14	2.7989	3.8767	2.1301	4.9964	1.0915	5.5991	3.5859	2.4652	4.4850	3.6830	3.0967	5.5831	1.8524		6.5424	5.4111
H15	4.4813	3.5388	5.8794	2.1338	6.6936	1.0899	4.6669	4.3362	4.1904	3.7504	6.3890	2.4698	7.7118	6.5424		1.8524
H16	3.8767	2.7989	4.9964	2.1301	5.5991	1.0915	4.4850	3.6830	3.5859	2.4652	5.5831	3.0967	6.5424	5.4111	1.8524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.372	C1	C2	H9	108.986
C1	C2	H10	108.826	C1	C3	C5	124.433
C1	C3	H11	115.629	C2	C1	C3	111.372
C2	C1	H7	108.986	C2	C1	H8	108.826
C2	C4	C6	124.433	C2	C4	H12	115.629
C3	C1	H7	109.999	C3	C1	H8	109.824
C3	C5	H13	122.129	C3	C5	H14	121.631
C4	C2	H9	109.999	C4	C2	H10	109.824
C4	C6	H15	122.129	C4	C6	H16	121.631
C5	C3	H11	119.920	C6	C4	H12	119.920
H7	C1	H8	107.751	H9	C2	H10	107.751
H13	C5	H14	116.239	H15	C6	H16	116.239

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

using model chemistry: QCISD/3-21G*

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/3-21G*

States and conformations

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