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	hartrees
Energy at 0K	-234.708255
Energy at 298.15K	-234.717943
HF Energy	-234.708255
Nuclear repulsion energy	217.451304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3112	13.76
2	A	3140	3038	22.31
3	A	3138	3036	16.65
4	A	3122	3020	30.54
5	A	3119	3017	9.52
6	A	3104	3003	5.05
7	A	3054	2954	16.58
8	A	3034	2935	15.35
9	A	3017	2919	24.52
10	A	2989	2892	23.38
11	A	1723	1667	3.57
12	A	1701	1646	20.86
13	A	1493	1445	8.20
14	A	1483	1435	4.98
15	A	1472	1424	8.57
16	A	1454	1407	3.57
17	A	1438	1391	9.75
18	A	1408	1363	2.16
19	A	1345	1301	4.03
20	A	1329	1285	0.74
21	A	1296	1254	0.39
22	A	1233	1193	2.10
23	A	1131	1094	3.25
24	A	1093	1058	7.89
25	A	1069	1034	1.84
26	A	1039	1005	11.51
27	A	1020	987	0.53
28	A	1002	970	1.82
29	A	966	935	24.16
30	A	949	918	21.92
31	A	917	887	4.59
32	A	878	850	4.43
33	A	730	706	28.86
34	A	605	586	7.24
35	A	569	551	1.55
36	A	528	510	12.46
37	A	402	389	0.37
38	A	285	276	0.02
39	A	209	202	0.15
40	A	142	137	0.25
41	A	132	128	0.13
42	A	43	41	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	-2.341	0.055	-0.747
H2	-3.284	0.509	-0.433
H3	-1.783	0.799	-1.313
H4	-2.600	-0.759	-1.430
C5	-1.586	-0.471	0.435
H6	-2.103	-1.239	1.002
C7	-0.378	-0.112	0.862
H8	0.013	-0.616	1.740
C9	0.531	0.928	0.278
H10	0.041	1.471	-0.534
H11	0.735	1.687	1.044
C12	1.859	0.415	-0.220
H13	2.584	1.186	-0.464
C14	2.198	-0.856	-0.388
H15	3.176	-1.130	-0.759
H16	1.514	-1.664	-0.165

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0933	1.0884	1.0930	1.4977	2.1890	2.5434	3.4894	3.1723	2.7793	3.9154	4.2483	5.0607	4.6433	5.6427	4.2600
H2	1.0933		1.7639	1.7519	2.1437	2.5510	3.2412	4.1056	3.9038	3.4633	4.4406	5.1488	5.9070	5.6499	6.6730	5.2735
H3	1.0884	1.7639		1.7626	2.1696	3.1012	2.7450	3.8145	2.8120	2.0946	3.5615	3.8226	4.4658	4.4104	5.3506	4.2727
H4	1.0930	1.7519	1.7626		2.1419	2.5288	3.2568	4.1104	3.9457	3.5705	4.8188	4.7671	5.6200	4.9109	5.8267	4.3976
C5	1.4977	2.1437	2.1696	2.1419		1.0858	1.3307	2.0692	2.5430	2.7127	3.2272	3.6175	4.5765	3.8918	4.9538	3.3750
H6	2.1890	2.5510	3.1012	2.5288	1.0858		2.0653	2.3259	3.4874	3.7819	4.0762	4.4646	5.4773	4.5366	5.5666	3.8242
C7	2.5434	3.2412	2.7450	3.2568	1.3307	2.0653		1.0854	1.4999	2.1518	2.1230	2.5407	3.4953	2.9586	4.0371	2.6538
H8	3.4894	4.1056	3.8145	4.1104	2.0692	2.3259	1.0854		2.1886	3.0867	2.5118	2.8834	3.8361	3.0591	4.0638	2.6417
C9	3.1723	3.9038	2.8120	3.9457	2.5430	3.4874	1.4999	2.1886		1.0931	1.0970	1.5085	2.1979	2.5312	3.5084	2.8075
H10	2.7793	3.4633	2.0946	3.5705	2.7127	3.7819	2.1518	3.0867	1.0931		1.7374	2.1258	2.5594	3.1765	4.0797	3.4831
H11	3.9154	4.4406	3.5615	4.8188	3.2272	4.0762	2.1230	2.5118	1.0970	1.7374		2.1170	2.4384	3.2651	4.1413	3.6469
C12	4.2483	5.1488	3.8226	4.7671	3.6175	4.4646	2.5407	2.8834	1.5085	2.1258	2.1170		1.0859	1.3264	2.1006	2.1086
H13	5.0607	5.9070	4.4658	5.6200	4.5765	5.4773	3.4953	3.8361	2.1979	2.5594	2.4384	1.0859		2.0801	2.4091	3.0595
C14	4.6433	5.6499	4.4104	4.9109	3.8918	4.5366	2.9586	3.0591	2.5312	3.1765	3.2651	1.3264	2.0801		1.0815	1.0821
H15	5.6427	6.6730	5.3506	5.8267	4.9538	5.5666	4.0371	4.0638	3.5084	4.0797	4.1413	2.1006	2.4091	1.0815		1.8447
H16	4.2600	5.2735	4.2727	4.3976	3.3750	3.8242	2.6538	2.6417	2.8075	3.4831	3.6469	2.1086	3.0595	1.0821	1.8447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.903	C1	C5	C7	128.014
H2	C1	H3	107.896	H2	C1	H4	106.511
H2	C1	C5	110.687	H3	C1	H4	107.804
H3	C1	C5	113.109	H4	C1	C5	110.560
C5	C7	H8	117.478	C5	C7	C9	127.794
H6	C5	C7	117.083	C7	C9	H10	111.197
C7	C9	H11	108.685	C7	C9	C12	115.245
H8	C7	C9	114.728	C9	C12	H13	114.836
C9	C12	C14	126.347	H10	C9	H11	104.991
H10	C9	C12	108.536	H11	C9	C12	107.633
C12	C14	H15	121.138	C12	C14	H16	121.872
H13	C12	C14	118.814	H15	C14	H16	116.990

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

using model chemistry: B3LYP/aug-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 (1,4-Hexadiene, (Z)-)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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