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	hartrees
Energy at 0K	-234.667561
Energy at 298.15K	-234.677021
HF Energy	-234.667561
Nuclear repulsion energy	210.937651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3041	72.04
2	A'	3144	3034	8.40
3	A'	3130	3020	23.35
4	A'	3127	3018	8.94
5	A'	3116	3007	4.12
6	A'	3103	2994	10.24
7	A'	3016	2911	35.02
8	A'	3012	2907	50.93
9	A'	1717	1657	3.00
10	A'	1679	1620	5.78
11	A'	1504	1451	7.00
12	A'	1499	1446	12.12
13	A'	1442	1391	5.56
14	A'	1415	1365	4.66
15	A'	1410	1360	5.37
16	A'	1336	1289	1.65
17	A'	1308	1262	2.97
18	A'	1272	1228	1.09
19	A'	1180	1139	0.32
20	A'	1101	1062	0.11
21	A'	1047	1010	0.23
22	A'	930	897	31.93
23	A'	922	889	1.39
24	A'	592	571	5.15
25	A'	457	441	0.26
26	A'	309	298	1.77
27	A'	145	140	0.53
28	A"	3061	2954	25.68
29	A"	3059	2952	23.53
30	A"	1491	1439	5.15
31	A"	1490	1438	2.77
32	A"	1060	1023	0.35
33	A"	1055	1018	3.86
34	A"	1036	999	12.18
35	A"	986	951	8.44
36	A"	847	818	8.91
37	A"	729	704	11.05
38	A"	441	426	3.42
39	A"	220	212	0.03
40	A"	201	194	0.64
41	A"	136	131	0.02
42	A"	113	109	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	2.966	0.000
H2	1.372	2.755	0.000
H3	0.071	3.583	0.879
H4	0.071	3.583	-0.879
C5	1.037	-2.501	0.000
H6	1.765	-1.686	0.000
H7	1.233	-3.128	-0.879
H8	1.233	-3.128	0.879
C9	-0.382	-2.016	0.000
H10	-1.137	-2.801	0.000
C11	-0.813	-0.742	0.000
H12	-1.889	-0.572	0.000
C13	0.000	0.461	0.000
H14	1.082	0.343	0.000
C15	-0.508	1.704	0.000
H16	-1.592	1.825	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0943	1.0980	1.0980	5.5165	4.8780	6.2279	6.2279	5.0284	5.9429	3.8710	4.1600	2.5225	2.7375	1.4975	2.2085
H2	1.0943		1.7751	1.7751	5.2671	4.4592	5.9508	5.9508	5.0841	6.0969	4.1242	4.6597	2.6735	2.4297	2.1546	3.1073
H3	1.0980	1.7751		1.7586	6.2226	5.6044	7.0346	6.8112	5.6860	6.5567	4.5013	4.6781	3.2442	3.5062	2.1538	2.5753
H4	1.0980	1.7751	1.7586		6.2226	5.6044	6.8112	7.0346	5.6860	6.5567	4.5013	4.6781	3.2442	3.5062	2.1538	2.5753
C5	5.5165	5.2671	6.2226	6.2226		1.0925	1.0978	1.0978	1.4998	2.1947	2.5529	3.5048	3.1383	2.8444	4.4803	5.0621
H6	4.8780	4.4592	5.6044	5.6044	1.0925		1.7707	1.7707	2.1726	3.1088	2.7458	3.8205	2.7798	2.1412	4.0824	4.8580
H7	6.2279	5.9508	7.0346	6.8112	1.0978	1.7707		1.7585	2.1493	2.5491	3.2642	4.1299	3.8959	3.5842	5.2116	5.7696
H8	6.2279	5.9508	6.8112	7.0346	1.0978	1.7707	1.7585		2.1493	2.5491	3.2642	4.1299	3.8959	3.5842	5.2116	5.7696
C9	5.0284	5.0841	5.6860	5.6860	1.4998	2.1726	2.1493	2.1493		1.0889	1.3450	2.0872	2.5066	2.7770	3.7227	4.0270
H10	5.9429	6.0969	6.5567	6.5567	2.1947	3.1088	2.5491	2.5491	1.0889		2.0843	2.3523	3.4546	3.8486	4.5490	4.6481
C11	3.8710	4.1242	4.5013	4.5013	2.5529	2.7458	3.2642	3.2642	1.3450	2.0843		1.0895	1.4522	2.1843	2.4653	2.6824
H12	4.1600	4.6597	4.6781	4.6781	3.5048	3.8205	4.1299	4.1299	2.0872	2.3523	1.0895		2.1535	3.1096	2.6627	2.4153
C13	2.5225	2.6735	3.2442	3.2442	3.1383	2.7798	3.8959	3.8959	2.5066	3.4546	1.4522	2.1535		1.0889	1.3432	2.0964
H14	2.7375	2.4297	3.5062	3.5062	2.8444	2.1412	3.5842	3.5842	2.7770	3.8486	2.1843	3.1096	1.0889		2.0938	3.0577
C15	1.4975	2.1546	2.1538	2.1538	4.4803	4.0824	5.2116	5.2116	3.7227	4.5490	2.4653	2.6627	1.3432	2.0938		1.0905
H16	2.2085	3.1073	2.5753	2.5753	5.0621	4.8580	5.7696	5.7696	4.0270	4.6481	2.6824	2.4153	2.0964	3.0577	1.0905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.156	C1	C15	H16	116.264
H2	C1	H3	108.129	H2	C1	H4	108.129
H2	C1	C15	111.516	H3	C1	H4	106.411
H3	C1	C15	111.223	H4	C1	C15	111.223
C5	C9	H10	115.022	C5	C9	C11	127.542
H6	C5	H7	107.885	H6	C5	H8	107.885
H6	C5	C9	112.933	H7	C5	H8	106.438
H7	C5	C9	110.714	H8	C5	C9	110.714
C9	C11	H12	117.650	C9	C11	C13	127.260
H10	C9	C11	117.436	C11	C13	H14	117.833
C11	C13	C15	123.704	H12	C11	C13	115.090
C13	C15	H16	118.580	H14	C13	C15	118.463

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: TPSSh/6-31G(2df,p)

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 (2,4-Hexadiene, (E,Z)-)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)