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	hartrees
Energy at 0K	-234.115956
Energy at 298.15K	-234.125777
HF Energy	-233.068142
Nuclear repulsion energy	212.828371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3040	6.22
2	A	3173	2963	0.93
3	A	3161	2951	29.14
4	A	3114	2908	24.35
5	A	3048	2846	5.51
6	A	1738	1623	4.32
7	A	1503	1403	4.05
8	A	1477	1379	2.52
9	A	1393	1301	0.12
10	A	1338	1250	0.83
11	A	1263	1179	0.01
12	A	1105	1032	0.11
13	A	1068	997	2.06
14	A	1039	970	8.28
15	A	968	903	5.45
16	A	961	897	11.85
17	A	791	739	0.25
18	A	643	600	6.51
19	A	419	391	0.03
20	A	355	332	0.06
21	A	100	93	0.02
22	A	76	71	0.03
23	B	3256	3040	22.48
24	B	3173	2963	8.33
25	B	3161	2951	7.91
26	B	3095	2890	4.05
27	B	3053	2850	36.86
28	B	1741	1626	12.34
29	B	1516	1416	7.90
30	B	1478	1380	0.24
31	B	1346	1257	0.53
32	B	1328	1240	0.01
33	B	1288	1203	3.17
34	B	1199	1119	1.06
35	B	1042	973	24.60
36	B	975	911	1.98
37	B	963	899	62.06
38	B	950	887	0.53
39	B	671	627	18.06
40	B	438	409	1.66
41	B	219	204	0.20
42	B	111	104	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.641	-0.302
C2	0.423	-0.641	-0.302
C3	0.423	1.879	-0.341
C4	-0.423	-1.879	-0.341
C5	0.445	2.812	0.606
C6	-0.445	-2.812	0.606
H7	-1.087	0.623	-1.171
H8	-1.060	0.657	0.584
H9	1.087	-0.623	-1.171
H10	1.060	-0.657	0.584
H11	1.067	1.993	-1.208
H12	-1.067	-1.993	-1.208
H13	1.083	3.681	0.529
H14	-0.179	2.733	1.487
H15	-1.083	-3.681	0.529
H16	0.179	-2.733	1.487

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5356	1.5004	2.5202	2.5088	3.5705	1.0941	1.0913	2.1526	2.1605	2.2068	2.8587	3.4936	2.7636	4.4505	3.8661
C2	1.5356		2.5202	1.5004	3.5705	2.5088	2.1526	2.1605	1.0941	1.0913	2.8587	2.2068	4.4505	3.8661	3.4936	2.7636
C3	1.5004	2.5202		3.8524	1.3302	4.8644	2.1319	2.1335	2.7187	2.7736	1.0857	4.2383	2.1076	2.1061	5.8264	4.9677
C4	2.5202	1.5004	3.8524		4.8644	1.3302	2.7187	2.7736	2.1319	2.1335	4.2383	1.0857	5.8264	4.9677	2.1076	2.1061
C5	2.5088	3.5705	1.3302	4.8644		5.6949	3.2090	2.6295	3.9211	3.5231	2.0857	5.3543	1.0808	1.0827	6.6717	5.6217
C6	3.5705	2.5088	4.8644	1.3302	5.6949		3.9211	3.5231	3.2090	2.6295	5.3543	2.0857	6.6717	5.6217	1.0808	1.0827
H7	1.0941	2.1526	2.1319	2.7187	3.2090	3.9211		1.7562	2.5057	3.0544	2.5523	2.6166	4.1173	3.5130	4.6284	4.4650
H8	1.0913	2.1605	2.1335	2.7736	2.6295	3.5231	1.7562		3.0544	2.4938	3.0859	3.1989	3.7077	2.4297	4.3383	3.7206
H9	2.1526	1.0941	2.7187	2.1319	3.9211	3.2090	2.5057	3.0544		1.7562	2.6166	2.5523	4.6284	4.4650	4.1173	3.5130
H10	2.1605	1.0913	2.7736	2.1335	3.5231	2.6295	3.0544	2.4938	1.7562		3.1989	3.0859	4.3383	3.7206	3.7077	2.4297
H11	2.2068	2.8587	1.0857	4.2383	2.0857	5.3543	2.5523	3.0859	2.6166	3.1989		4.5208	2.4229	3.0603	6.3118	5.5126
H12	2.8587	2.2068	4.2383	1.0857	5.3543	2.0857	2.6166	3.1989	2.5523	3.0859	4.5208		6.3118	5.5126	2.4229	3.0603
H13	3.4936	4.4505	2.1076	5.8264	1.0808	6.6717	4.1173	3.7077	4.6284	4.3383	2.4229	6.3118		1.8467	7.6749	6.5486
H14	2.7636	3.8661	2.1061	4.9677	1.0827	5.6217	3.5130	2.4297	4.4650	3.7206	3.0603	5.5126	1.8467		6.5486	5.4787
H15	4.4505	3.4936	5.8264	2.1076	6.6717	1.0808	4.6284	4.3383	4.1173	3.7077	6.3118	2.4229	7.6749	6.5486		1.8467
H16	3.8661	2.7636	4.9677	2.1061	5.6217	1.0827	4.4650	3.7206	3.5130	2.4297	5.5126	3.0603	6.5486	5.4787	1.8467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.212	C1	C2	H9	108.724
C1	C2	H10	109.495	C1	C3	C5	124.720
C1	C3	H11	116.232	C2	C1	C3	112.212
C2	C1	H7	108.724	C2	C1	H8	109.495
C2	C4	C6	124.720	C2	C4	H12	116.232
C3	C1	H7	109.515	C3	C1	H8	109.801
C3	C5	H13	121.549	C3	C5	H14	121.247
C4	C2	H9	109.515	C4	C2	H10	109.801
C4	C6	H15	121.549	C4	C6	H16	121.247
C5	C3	H11	119.040	C6	C4	H12	119.040
H7	C1	H8	106.947	H9	C2	H10	106.947
H13	C5	H14	117.203	H15	C6	H16	117.203

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

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

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