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	hartrees
Energy at 0K	-39.496898
Energy at 298.15K	-39.506507
HF Energy	-38.720586
Nuclear repulsion energy	115.927049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3122	16.93
2	A'	3190	3039	16.73
3	A'	3178	3028	5.83
4	A'	3168	3018	12.88
5	A'	3163	3014	39.17
6	A'	3152	3003	22.48
7	A'	3067	2922	22.14
8	A'	3051	2907	36.96
9	A'	1701	1621	11.10
10	A'	1642	1564	3.88
11	A'	1544	1472	6.24
12	A'	1514	1443	4.03
13	A'	1466	1397	1.19
14	A'	1447	1379	6.78
15	A'	1401	1334	11.35
16	A'	1339	1276	4.50
17	A'	1317	1255	0.45
18	A'	1296	1235	0.28
19	A'	1206	1149	4.06
20	A'	1114	1061	1.74
21	A'	1044	994	2.21
22	A'	956	911	1.64
23	A'	904	861	1.87
24	A'	564	537	2.21
25	A'	466	444	0.31
26	A'	312	297	0.52
27	A'	151	144	0.53
28	A"	3166	3016	34.98
29	A"	3093	2947	18.29
30	A"	1540	1467	8.55
31	A"	1299	1238	0.44
32	A"	1118	1065	1.34
33	A"	1007	960	64.82
34	A"	951	906	3.71
35	A"	835	795	3.48
36	A"	806	768	50.91
37	A"	741	706	1.00
38	A"	603	575	1.33
39	A"	307	292	1.72
40	A"	219	208	2.16
41	A"	139	132	0.70
42	A"	88	84	0.13

Atom	x (Å)	y (Å)	z (Å)
H1	0.018	4.017	0.000
H2	1.472	2.862	0.000
C3	0.392	2.997	0.000
H4	-1.529	2.108	0.000
C5	-0.450	1.936	0.000
H6	1.078	0.372	0.000
C7	0.000	0.538	0.000
H8	-1.931	-0.299	0.000
C9	-0.858	-0.513	0.000
H10	-0.942	-2.456	0.876
H11	-0.942	-2.456	-0.876
C12	-0.479	-1.978	0.000
H13	1.212	-3.342	0.000
H14	1.512	-1.839	-0.888
H15	1.512	-1.839	0.888
C16	1.031	-2.263	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8571	1.0862	2.4572	2.1334	3.7955	3.4787	4.7354	4.6138	6.6018	6.6018	6.0158	7.4555	6.1086	6.1086	6.3606
H2	1.8571		1.0884	3.0942	2.1340	2.5203	2.7505	4.6443	4.1011	5.9049	5.9049	5.2185	6.2095	4.7842	4.7842	5.1432
C3	1.0862	1.0884		2.1169	1.3553	2.7128	2.4899	4.0324	3.7261	5.6816	5.6816	5.0512	6.3923	5.0431	5.0431	5.2983
H4	2.4572	3.0942	2.1169		1.0919	3.1314	2.1909	2.4399	2.7049	4.6837	4.6837	4.2187	6.1004	5.0609	5.0609	5.0646
C5	2.1334	2.1340	1.3553	1.0919		2.1862	1.4681	2.6803	2.4822	4.5047	4.5047	3.9140	5.5336	4.3462	4.3462	4.4518
H6	3.7955	2.5203	2.7128	3.1314	2.1862		1.0906	3.0828	2.1290	3.5839	3.5839	2.8196	3.7172	2.4225	2.4225	2.6353
C7	3.4787	2.7505	2.4899	2.1909	1.4681	1.0906		2.1046	1.3571	3.2586	3.2586	2.5618	4.0656	2.9542	2.9542	2.9845
H8	4.7354	4.6443	4.0324	2.4399	2.6803	3.0828	2.1046		1.0937	2.5296	2.5296	2.2200	4.3750	3.8750	3.8750	3.5536
C9	4.6138	4.1011	3.7261	2.7049	2.4822	2.1290	1.3571	1.0937		2.1329	2.1329	1.5138	3.5061	2.8578	2.8578	2.5750
H10	6.6018	5.9049	5.6816	4.6837	4.5047	3.5839	3.2586	2.5296	2.1329		1.7525	1.0998	2.4883	3.0843	2.5299	2.1669
H11	6.6018	5.9049	5.6816	4.6837	4.5047	3.5839	3.2586	2.5296	2.1329	1.7525		1.0998	2.4883	2.5299	3.0843	2.1669
C12	6.0158	5.2185	5.0512	4.2187	3.9140	2.8196	2.5618	2.2200	1.5138	1.0998	1.0998		2.1726	2.1846	2.1846	1.5365
H13	7.4555	6.2095	6.3923	6.1004	5.5336	3.7172	4.0656	4.3750	3.5061	2.4883	2.4883	2.1726		1.7715	1.7715	1.0949
H14	6.1086	4.7842	5.0431	5.0609	4.3462	2.4225	2.9542	3.8750	2.8578	3.0843	2.5299	2.1846	1.7715		1.7761	1.0952
H15	6.1086	4.7842	5.0431	5.0609	4.3462	2.4225	2.9542	3.8750	2.8578	2.5299	3.0843	2.1846	1.7715	1.7761		1.0952
C16	6.3606	5.1432	5.2983	5.0646	4.4518	2.6353	2.9845	3.5536	2.5750	2.1669	2.1669	1.5365	1.0949	1.0952	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.292	H1	C3	C5	121.413
H2	C3	C5	121.294	C3	C5	H4	119.376
C3	C5	C7	123.686	H4	C5	C7	116.938
C5	C7	H6	116.622	C5	C7	C9	122.895
H6	C7	C9	120.483	C7	C9	H8	117.949
C7	C9	C12	126.255	H8	C9	C12	115.795
C9	C12	H10	108.354	C9	C12	H11	108.354
C9	C12	C16	115.170	H10	C12	H11	105.636
H10	C12	C16	109.447	H11	C12	C16	109.447
C12	C16	H13	110.180	C12	C16	H14	111.119
C12	C16	H15	111.119	H13	C16	H14	107.971
H13	C16	H15	107.971	H14	C16	H15	108.363

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: MP2/CEP-121G*

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 (1,3-Hexadiene, (E)-)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)