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	hartrees
Energy at 0K	-234.112351
Energy at 298.15K	-234.104010
HF Energy	-232.979894
Nuclear repulsion energy	212.697733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3390	3390	12.82
2	A	3315	3315	0.22
3	A	3298	3298	53.36
4	A	3243	3243	35.86
5	A	3174	3174	16.48
6	A	1873	1873	5.32
7	A	1619	1619	3.39
8	A	1583	1583	2.84
9	A	1508	1508	0.69
10	A	1432	1432	0.78
11	A	1349	1349	0.06
12	A	1180	1180	0.86
13	A	1129	1129	5.15
14	A	1106	1106	3.06
15	A	1059	1059	19.89
16	A	1020	1020	1.21
17	A	840	840	0.14
18	A	681	681	6.22
19	A	445	445	0.01
20	A	374	374	0.04
21	A	103	103	0.01
22	A	81	81	0.02
23	B	3390	3390	40.85
24	B	3315	3315	14.41
25	B	3298	3298	13.88
26	B	3224	3224	10.91
27	B	3174	3174	55.64
28	B	1876	1876	12.90
29	B	1633	1633	5.50
30	B	1580	1580	0.20
31	B	1443	1443	0.13
32	B	1424	1424	0.03
33	B	1386	1386	9.29
34	B	1275	1275	1.09
35	B	1138	1138	17.66
36	B	1059	1059	64.52
37	B	1038	1038	9.51
38	B	993	993	0.02
39	B	719	719	16.58
40	B	465	465	2.19
41	B	231	231	0.29
42	B	120	120	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.644	-0.299
C2	0.423	-0.644	-0.299
C3	0.423	1.890	-0.332
C4	-0.423	-1.890	-0.332
C5	0.436	2.829	0.597
C6	-0.436	-2.829	0.597
H7	-1.081	0.634	-1.170
H8	-1.066	0.655	0.579
H9	1.081	-0.634	-1.170
H10	1.066	-0.655	0.579
H11	1.070	1.997	-1.194
H12	-1.070	-1.997	-1.194
H13	1.069	3.698	0.516
H14	-0.189	2.770	1.476
H15	-1.069	-3.698	0.516
H16	0.189	-2.770	1.476

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5403	1.5068	2.5335	2.5132	3.5862	1.0918	1.0882	2.1571	2.1620	2.2050	2.8620	3.4962	2.7795	4.4646	3.8956
C2	1.5403		2.5335	1.5068	3.5862	2.5132	2.1571	2.1620	1.0918	1.0882	2.8620	2.2050	4.4646	3.8956	3.4962	2.7795
C3	1.5068	2.5335		3.8731	1.3212	4.8855	2.1313	2.1383	2.7390	2.7785	1.0828	4.2517	2.0995	2.1021	5.8458	5.0037
C4	2.5335	1.5068	3.8731		4.8855	1.3212	2.7390	2.7785	2.1313	2.1383	4.2517	1.0828	5.8458	5.0037	2.0995	2.1021
C5	2.5132	3.5862	1.3212	4.8855		5.7249	3.2002	2.6422	3.9406	3.5407	2.0740	5.3630	1.0788	1.0801	6.6992	5.6730
C6	3.5862	2.5132	4.8855	1.3212	5.7249		3.9406	3.5407	3.2002	2.6422	5.3630	2.0740	6.6992	5.6730	1.0788	1.0801
H7	1.0918	2.1571	2.1313	2.7390	3.2002	3.9406		1.7493	2.5065	3.0545	2.5469	2.6305	4.1060	3.5155	4.6484	4.4942
H8	1.0882	2.1620	2.1383	2.7785	2.6422	3.5407	1.7493		3.0545	2.5021	3.0833	3.1900	3.7182	2.4588	4.3538	3.7563
H9	2.1571	1.0918	2.7390	2.1313	3.9406	3.2002	2.5065	3.0545		1.7493	2.6305	2.5469	4.6484	4.4942	4.1060	3.5155
H10	2.1620	1.0882	2.7785	2.1383	3.5407	2.6422	3.0545	2.5021	1.7493		3.1900	3.0833	4.3538	3.7563	3.7182	2.4588
H11	2.2050	2.8620	1.0828	4.2517	2.0740	5.3630	2.5469	3.0833	2.6305	3.1900		4.5308	2.4122	3.0513	6.3194	5.5340
H12	2.8620	2.2050	4.2517	1.0828	5.3630	2.0740	2.6305	3.1900	2.5469	3.0833	4.5308		6.3194	5.5340	2.4122	3.0513
H13	3.4962	4.4646	2.0995	5.8458	1.0788	6.6992	4.1060	3.7182	4.6484	4.3538	2.4122	6.3194		1.8350	7.6997	6.5982
H14	2.7795	3.8956	2.1021	5.0037	1.0801	5.6730	3.5155	2.4588	4.4942	3.7563	3.0513	5.5340	1.8350		6.5982	5.5529
H15	4.4646	3.4962	5.8458	2.0995	6.6992	1.0788	4.6484	4.3538	4.1060	3.7182	6.3194	2.4122	7.6997	6.5982		1.8350
H16	3.8956	2.7795	5.0037	2.1021	5.6730	1.0801	4.4942	3.7563	3.5155	2.4588	5.5340	3.0513	6.5982	5.5529	1.8350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.491	C1	C2	H9	108.884
C1	C2	H10	109.471	C1	C3	C5	125.294
C1	C3	H11	115.785	C2	C1	C3	112.491
C2	C1	H7	108.884	C2	C1	H8	109.471
C2	C4	C6	125.294	C2	C4	H12	115.785
C3	C1	H7	109.164	C3	C1	H8	109.930
C3	C5	H13	121.719	C3	C5	H14	121.863
C4	C2	H9	109.164	C4	C2	H10	109.930
C4	C6	H15	121.719	C4	C6	H16	121.863
C5	C3	H11	118.919	C6	C4	H12	118.919
H7	C1	H8	106.728	H9	C2	H10	106.728
H13	C5	H14	116.418	H15	C6	H16	116.418

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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