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	hartrees
Energy at 0K	-234.652094
Energy at 298.15K	-234.661706
HF Energy	-234.652094
Nuclear repulsion energy	217.187096

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3229	3116	19.43
2	A	3151	3040	25.71
3	A	3148	3038	26.99
4	A	3133	3023	32.06
5	A	3128	3018	19.10
6	A	3114	3005	3.39
7	A	3068	2960	22.28
8	A	3037	2931	23.19
9	A	3020	2915	27.21
10	A	2994	2889	30.81
11	A	1729	1669	2.23
12	A	1707	1647	15.06
13	A	1503	1450	5.30
14	A	1493	1440	3.30
15	A	1474	1422	4.62
16	A	1451	1400	2.70
17	A	1435	1384	6.82
18	A	1404	1355	3.62
19	A	1336	1289	8.80
20	A	1319	1273	0.80
21	A	1291	1246	0.35
22	A	1219	1176	1.80
23	A	1125	1086	2.42
24	A	1082	1044	10.08
25	A	1061	1024	0.68
26	A	1046	1010	10.56
27	A	1018	983	0.33
28	A	995	961	2.28
29	A	959	925	9.68
30	A	944	911	22.24
31	A	918	886	3.55
32	A	877	846	3.15
33	A	730	704	21.54
34	A	597	576	5.41
35	A	559	540	1.58
36	A	516	498	10.56
37	A	392	378	0.26
38	A	278	268	0.00
39	A	203	196	0.08
40	A	143	138	0.31
41	A	135	131	0.07
42	A	43	42	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.341	0.050	-0.743
H2	-3.292	0.498	-0.426
H3	-1.786	0.803	-1.308
H4	-2.595	-0.767	-1.430
C5	-1.579	-0.472	0.439
H6	-2.094	-1.245	1.009
C7	-0.367	-0.101	0.864
H8	0.038	-0.601	1.743
C9	0.536	0.943	0.270
H10	0.038	1.480	-0.548
H11	0.744	1.710	1.032
C12	1.860	0.414	-0.230
H13	2.594	1.178	-0.483
C14	2.179	-0.870	-0.382
H15	3.153	-1.173	-0.752
H16	1.475	-1.664	-0.147

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0976	1.0929	1.0973	1.5011	2.1933	2.5503	3.5025	3.1784	2.7827	3.9278	4.2485	5.0696	4.6267	5.6284	4.2256
H2	1.0976		1.7715	1.7591	2.1507	2.5561	3.2522	4.1232	3.9158	3.4736	4.4592	5.1565	5.9255	5.6390	6.6655	5.2414
H3	1.0929	1.7715		1.7703	2.1737	3.1084	2.7480	3.8225	2.8113	2.0891	3.5642	3.8227	4.4734	4.4021	5.3485	4.2508
H4	1.0973	1.7591	1.7703		2.1484	2.5360	3.2667	4.1268	3.9519	3.5721	4.8322	4.7629	5.6223	4.8884	5.8017	4.3605
C5	1.5011	2.1507	2.1737	2.1484		1.0897	1.3365	2.0808	2.5503	2.7204	3.2422	3.6139	4.5815	3.8665	4.9292	3.3299
H6	2.1933	2.5561	3.1084	2.5360	1.0897		2.0767	2.3450	3.5003	3.7944	4.0979	4.4637	5.4846	4.5090	5.5351	3.7750
C7	2.5503	3.2522	2.7480	3.2667	1.3365	2.0767		1.0894	1.5030	2.1583	2.1318	2.5345	3.4959	2.9369	4.0189	2.6189
H8	3.5025	4.1232	3.8225	4.1268	2.0808	2.3450	1.0894		2.1916	3.0953	2.5196	2.8712	3.8285	3.0283	4.0319	2.6016
C9	3.1784	3.9158	2.8113	3.9519	2.5503	3.5003	1.5030	2.1916		1.0979	1.1013	1.5113	2.2043	2.5320	3.5170	2.8021
H10	2.7827	3.4736	2.0891	3.5721	2.7204	3.7944	2.1583	3.0953	1.0979		1.7458	2.1353	2.5749	3.1833	4.0964	3.4798
H11	3.9278	4.4592	3.5642	4.8322	3.2422	4.0979	2.1318	2.5196	1.1013	1.7458		2.1259	2.4496	3.2736	4.1591	3.6484
C12	4.2485	5.1565	3.8227	4.7629	3.6139	4.4637	2.5345	2.8712	1.5113	2.1353	2.1259		1.0897	1.3316	2.1119	2.1146
H13	5.0696	5.9255	4.4734	5.6223	4.5815	5.4846	3.4959	3.8285	2.2043	2.5749	2.4496	1.0897		2.0929	2.4316	3.0731
C14	4.6267	5.6390	4.4021	4.8884	3.8665	4.5090	2.9369	3.0283	2.5320	3.1833	3.2736	1.3316	2.0929		1.0852	1.0862
H15	5.6284	6.6655	5.3485	5.8017	4.9292	5.5351	4.0189	4.0319	3.5170	4.0964	4.1591	2.1119	2.4316	1.0852		1.8499
H16	4.2256	5.2414	4.2508	4.3605	3.3299	3.7750	2.6189	2.6016	2.8021	3.4798	3.6484	2.1146	3.0731	1.0862	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.746	C1	C5	C7	127.892
H2	C1	H3	107.943	H2	C1	H4	106.538
H2	C1	C5	110.747	H3	C1	H4	107.861
H3	C1	C5	112.910	H4	C1	C5	110.582
C5	C7	H8	117.770	C5	C7	C9	127.740
H6	C5	C7	117.362	C7	C9	H10	111.210
C7	C9	H11	108.911	C7	C9	C12	114.458
H8	C7	C9	114.490	C9	C12	H13	114.913
C9	C12	C14	125.798	H10	C9	H11	105.092
H10	C9	C12	108.813	H11	C9	C12	107.888
C12	C14	H15	121.487	C12	C14	H16	121.669
H13	C12	C14	119.288	H15	C14	H16	116.843

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

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

States and conformations

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