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	hartrees
Energy at 0K	-233.892012
Energy at 298.15K	-233.901757
HF Energy	-233.001500
Nuclear repulsion energy	210.807360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3125	6.96
2	A	3177	3039	0.70
3	A	3163	3026	33.42
4	A	3120	2985	28.10
5	A	3051	2919	6.02
6	A	1738	1663	2.77
7	A	1484	1420	3.56
8	A	1461	1397	1.41
9	A	1388	1328	0.06
10	A	1322	1265	1.27
11	A	1249	1195	0.02
12	A	1094	1047	0.10
13	A	1073	1027	2.19
14	A	1023	978	7.31
15	A	958	917	0.00
16	A	941	900	13.14
17	A	785	751	0.21
18	A	634	606	5.50
19	A	417	399	0.03
20	A	354	338	0.05
21	A	97	92	0.02
22	A	75	72	0.01
23	B	3267	3125	25.38
24	B	3176	3039	9.80
25	B	3163	3026	9.22
26	B	3102	2968	3.01
27	B	3054	2922	45.31
28	B	1741	1666	7.28
29	B	1495	1430	5.50
30	B	1460	1397	0.11
31	B	1331	1273	0.39
32	B	1314	1257	0.03
33	B	1271	1216	6.77
34	B	1188	1137	0.96
35	B	1025	981	22.82
36	B	969	927	2.13
37	B	946	905	0.87
38	B	941	900	47.54
39	B	657	629	15.00
40	B	434	416	1.43
41	B	216	207	0.16
42	B	110	105	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.645	-0.309
C2	0.425	-0.645	-0.309
C3	0.425	1.894	-0.345
C4	-0.425	-1.894	-0.345
C5	0.443	2.835	0.617
C6	-0.443	-2.835	0.617
H7	-1.095	0.630	-1.192
H8	-1.074	0.658	0.587
H9	1.095	-0.630	-1.192
H10	1.074	-0.658	0.587
H11	1.077	2.014	-1.224
H12	-1.077	-2.014	-1.224
H13	1.087	3.719	0.542
H14	-0.190	2.751	1.509
H15	-1.087	-3.719	0.542
H16	0.190	-2.751	1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5442	1.5114	2.5395	2.5310	3.6006	1.1088	1.1061	2.1712	2.1782	2.2289	2.8867	3.5294	2.7921	4.4946	3.9007
C2	1.5442		2.5395	1.5114	3.6006	2.5310	2.1712	2.1782	1.1088	1.1061	2.8867	2.2289	4.4946	3.9007	3.5294	2.7921
C3	1.5114	2.5395		3.8829	1.3451	4.9034	2.1511	2.1548	2.7455	2.7934	1.1010	4.2785	2.1336	2.1329	5.8803	5.0073
C4	2.5395	1.5114	3.8829		4.9034	1.3451	2.7455	2.7934	2.1511	2.1548	4.2785	1.1010	5.8803	5.0073	2.1336	2.1329
C5	2.5310	3.6006	1.3451	4.9034		5.7385	3.2404	2.6538	3.9620	3.5492	2.1122	5.4048	1.0960	1.0977	6.7301	5.6624
C6	3.6006	2.5310	4.9034	1.3451	5.7385		3.9620	3.5492	3.2404	2.6538	5.4048	2.1122	6.7301	5.6624	1.0960	1.0977
H7	1.1088	2.1712	2.1511	2.7455	3.2404	3.9620		1.7785	2.5269	3.0864	2.5765	2.6441	4.1605	3.5515	4.6809	4.5140
H8	1.1061	2.1782	2.1548	2.7934	2.6538	3.5492	1.7785		3.0864	2.5190	3.1216	3.2274	3.7472	2.4524	4.3766	3.7511
H9	2.1712	1.1088	2.7455	2.1511	3.9620	3.2404	2.5269	3.0864		1.7785	2.6441	2.5765	4.6809	4.5140	4.1605	3.5515
H10	2.1782	1.1061	2.7934	2.1548	3.5492	2.6538	3.0864	2.5190	1.7785		3.2274	3.1216	4.3766	3.7511	3.7472	2.4524
H11	2.2289	2.8867	1.1010	4.2785	2.1122	5.4048	2.5765	3.1216	2.6441	3.2274		4.5684	2.4537	3.1011	6.3770	5.5644
H12	2.8867	2.2289	4.2785	1.1010	5.4048	2.1122	2.6441	3.2274	2.5765	3.1216	4.5684		6.3770	5.5644	2.4537	3.1011
H13	3.5294	4.4946	2.1336	5.8803	1.0960	6.7301	4.1605	3.7472	4.6809	4.3766	2.4537	6.3770		1.8718	7.7484	6.6028
H14	2.7921	3.9007	2.1329	5.0073	1.0977	5.6624	3.5515	2.4524	4.5140	3.7511	3.1011	5.5644	1.8718		6.6028	5.5154
H15	4.4946	3.5294	5.8803	2.1336	6.7301	1.0960	4.6809	4.3766	4.1605	3.7472	6.3770	2.4537	7.7484	6.6028		1.8718
H16	3.9007	2.7921	5.0073	2.1329	5.6624	1.0977	4.5140	3.7511	3.5515	2.4524	5.5644	3.1011	6.6028	5.5154	1.8718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.419	C1	C2	H9	108.739
C1	C2	H10	109.434	C1	C3	C5	124.660
C1	C3	H11	116.239	C2	C1	C3	112.419
C2	C1	H7	108.739	C2	C1	H8	109.434
C2	C4	C6	124.660	C2	C4	H12	116.239
C3	C1	H7	109.405	C3	C1	H8	109.853
C3	C5	H13	121.531	C3	C5	H14	121.327
C4	C2	H9	109.405	C4	C2	H10	109.853
C4	C6	H15	121.531	C4	C6	H16	121.327
C5	C3	H11	119.094	C6	C4	H12	119.094
H7	C1	H8	106.827	H9	C2	H10	106.827
H13	C5	H14	117.141	H15	C6	H16	117.141

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

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

States and conformations

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