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	hartrees
Energy at 0K	-232.231925
Energy at 298.15K	-232.241606
HF Energy	-231.691295
Nuclear repulsion energy	213.598009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3106	16.02
2	A	3184	3029	9.45
3	A	3166	3012	16.32
4	A	3164	3010	44.59
5	A	3155	3001	1.78
6	A	3143	2990	5.68
7	A	3133	2981	19.21
8	A	3093	2942	13.58
9	A	3072	2922	18.95
10	A	3056	2907	18.58
11	A	1712	1629	0.39
12	A	1691	1608	5.24
13	A	1598	1520	7.26
14	A	1586	1509	5.96
15	A	1571	1494	8.72
16	A	1521	1447	1.36
17	A	1493	1420	4.18
18	A	1408	1340	1.73
19	A	1388	1321	1.15
20	A	1383	1315	1.86
21	A	1369	1302	0.93
22	A	1283	1221	0.72
23	A	1165	1108	4.32
24	A	1144	1088	3.63
25	A	1131	1076	0.11
26	A	1059	1007	15.59
27	A	1045	995	2.96
28	A	1025	975	36.60
29	A	1009	960	8.31
30	A	963	916	34.01
31	A	907	863	2.16
32	A	901	857	1.00
33	A	789	750	0.27
34	A	622	592	4.99
35	A	559	532	8.21
36	A	471	448	0.26
37	A	329	313	0.83
38	A	289	275	1.27
39	A	199	189	1.34
40	A	155	148	0.42
41	A	128	122	0.03
42	A	73	70	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	2.747	0.464	0.039
H2	2.942	1.344	-0.585
H3	2.688	0.786	1.085
H4	3.600	-0.217	-0.066
C5	1.453	-0.219	-0.376
H6	1.407	-0.578	-1.405
C7	0.397	-0.406	0.433
H8	0.434	-0.041	1.461
C9	-0.897	-1.082	0.016
H10	-0.757	-1.564	-0.963
H11	-1.140	-1.880	0.733
C12	-2.084	-0.117	-0.064
H13	-3.063	-0.586	-0.155
C14	-1.987	1.221	-0.050
H15	-2.864	1.857	-0.120
H16	-1.024	1.719	0.026

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0968	1.0960	1.0968	1.5204	2.2286	2.5360	2.7617	3.9587	4.1709	4.5917	4.8667	5.9075	4.7945	5.7834	3.9745
H2	1.0968		1.7788	1.7723	2.1688	2.5931	3.2516	3.5208	4.5814	4.7208	5.3662	5.2598	6.3225	4.9588	5.8468	4.0302
H3	1.0960	1.7788		1.7785	2.1610	3.1151	2.6633	2.4307	4.1824	4.6468	4.6787	4.9911	6.0418	4.8304	5.7817	3.9718
H4	1.0968	1.7723	1.7785		2.1690	2.5950	3.2470	3.5198	4.5807	4.6483	5.0869	5.6850	6.6744	5.7689	6.7890	5.0141
C5	1.5204	2.1688	2.1610	2.1690		1.0911	1.3434	2.1087	2.5346	2.6536	3.2734	3.5525	4.5371	3.7435	4.7974	3.1709
H6	2.2286	2.5931	3.1151	2.5950	1.0911		2.1046	3.0744	2.7537	2.4189	3.5715	3.7678	4.6418	4.0729	5.0812	3.6375
C7	2.5360	3.2516	2.6633	3.2470	1.3434	2.1046		1.0913	1.5195	2.1511	2.1512	2.5470	3.5151	2.9261	4.0076	2.5882
H8	2.7617	3.5208	2.4307	3.5198	2.1087	3.0744	1.0913		2.2242	3.1015	2.5276	2.9451	3.8913	3.1205	4.1210	2.6992
C9	3.9587	4.5814	4.1824	4.5807	2.5346	2.7537	1.5195	2.2242		1.1004	1.0997	1.5316	2.2287	2.5488	3.5390	2.8038
H10	4.1709	4.7208	4.6468	4.6483	2.6536	2.4189	2.1511	3.1015	1.1004		1.7677	2.1596	2.6325	3.1788	4.1053	3.4391
H11	4.5917	5.3662	4.6787	5.0869	3.2734	3.5715	2.1512	2.5276	1.0997	1.7677		2.1521	2.4818	3.3080	4.2023	3.6688
C12	4.8667	5.2598	4.9911	5.6850	3.5525	3.7678	2.5470	2.9451	1.5316	2.1596	2.1521		1.0897	1.3419	2.1232	2.1215
H13	5.9075	6.3225	6.0418	6.6744	4.5371	4.6418	3.5151	3.8913	2.2287	2.6325	2.4818	1.0897		2.1063	2.4512	3.0825
C14	4.7945	4.9588	4.8304	5.7689	3.7435	4.0729	2.9261	3.1205	2.5488	3.1788	3.3080	1.3419	2.1063		1.0858	1.0859
H15	5.7834	5.8468	5.7817	6.7890	4.7974	5.0812	4.0076	4.1210	3.5390	4.1053	4.2023	2.1232	2.4512	1.0858		1.8507
H16	3.9745	4.0302	3.9718	5.0141	3.1709	3.6375	2.5882	2.6992	2.8038	3.4391	3.6688	2.1215	3.0825	1.0859	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.197	C1	C5	C7	124.517
H2	C1	H3	108.429	H2	C1	H4	107.798
H2	C1	C5	110.892	H3	C1	H4	108.402
H3	C1	C5	110.315	H4	C1	C5	110.910
C5	C7	H8	119.652	C5	C7	C9	124.471
H6	C5	C7	119.285	C7	C9	H10	109.340
C7	C9	H11	109.388	C7	C9	C12	113.185
H8	C7	C9	115.868	C9	C12	H13	115.438
C9	C12	C14	124.868	H10	C9	H11	106.929
H10	C9	C12	109.175	H11	C9	C12	108.630
C12	C14	H15	121.638	C12	C14	H16	121.463
H13	C12	C14	119.685	H15	C14	H16	116.898

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: MP2/3-21G*

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 (1,4-Hexadiene, (E)-)

using model chemistry: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)