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	hartrees
Energy at 0K	-234.662814
Energy at 298.15K	-234.672566
HF Energy	-234.662814
Nuclear repulsion energy	212.770547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3118	17.14
2	A'	3149	3039	25.61
3	A'	3147	3036	6.65
4	A'	3133	3023	12.12
5	A'	3122	3012	20.90
6	A'	3109	3000	37.87
7	A'	3034	2928	22.40
8	A'	2996	2891	37.89
9	A'	1712	1652	20.64
10	A'	1667	1609	3.29
11	A'	1520	1466	3.21
12	A'	1480	1428	3.23
13	A'	1461	1410	1.69
14	A'	1415	1365	3.22
15	A'	1374	1326	21.09
16	A'	1339	1292	4.23
17	A'	1322	1275	0.54
18	A'	1285	1240	0.02
19	A'	1198	1156	3.52
20	A'	1092	1054	3.55
21	A'	1033	997	3.96
22	A'	949	916	0.90
23	A'	887	855	2.33
24	A'	559	540	2.79
25	A'	460	444	0.51
26	A'	296	285	0.61
27	A'	143	138	0.71
28	A"	3105	2996	34.28
29	A"	3014	2909	20.10
30	A"	1511	1458	4.72
31	A"	1287	1242	0.17
32	A"	1098	1060	1.42
33	A"	1063	1026	29.47
34	A"	998	963	3.16
35	A"	920	888	32.18
36	A"	871	841	1.24
37	A"	760	734	5.29
38	A"	638	615	0.39
39	A"	303	292	1.43
40	A"	236	228	0.16
41	A"	160	154	0.84
42	A"	115	111	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-0.044	3.969	0.000
H2	1.430	2.854	0.000
C3	0.348	2.957	0.000
H4	-1.538	2.033	0.000
C5	-0.458	1.887	0.000
H6	1.079	0.359	0.000
C7	0.000	0.508	0.000
H8	-1.899	-0.368	0.000
C9	-0.824	-0.552	0.000
H10	-0.886	-2.488	0.871
H11	-0.886	-2.488	-0.871
C12	-0.424	-2.000	0.000
H13	1.276	-3.349	0.000
H14	1.563	-1.843	-0.885
H15	1.563	-1.843	0.885
C16	1.082	-2.272	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8475	1.0845	2.4449	2.1224	3.7803	3.4611	4.7169	4.5876	6.5695	6.5695	5.9810	7.4356	6.0947	6.0947	6.3415
H2	1.8475		1.0866	3.0790	2.1211	2.5199	2.7477	4.6330	4.0844	5.8876	5.8876	5.1963	6.2050	4.7823	4.7823	5.1382
C3	1.0845	1.0866		2.1001	1.3400	2.6993	2.4742	4.0136	3.7001	5.6513	5.6513	5.0174	6.3743	5.0307	5.0307	5.2808
H4	2.4449	3.0790	2.1001		1.0896	3.1064	2.1660	2.4284	2.6823	4.6503	4.6503	4.1845	6.0733	5.0425	5.0425	5.0395
C5	2.1224	2.1211	1.3400	1.0896		2.1672	1.4533	2.6762	2.4665	4.4815	4.4815	3.8874	5.5156	4.3341	4.3341	4.4350
H6	3.7803	2.5199	2.6993	3.1064	2.1672		1.0890	3.0652	2.1094	3.5674	3.5674	2.7971	3.7131	2.4226	2.4226	2.6311
C7	3.4611	2.7477	2.4742	2.1660	1.4533	1.0890		2.0913	1.3425	3.2435	3.2435	2.5436	4.0623	2.9589	2.9589	2.9829
H8	4.7169	4.6330	4.0136	2.4284	2.6762	3.0652	2.0913		1.0909	2.5057	2.5057	2.1999	4.3550	3.8658	3.8658	3.5367
C9	4.5876	4.0844	3.7001	2.6823	2.4665	2.1094	1.3425	1.0909		2.1238	2.1238	1.5022	3.4972	2.8543	2.8543	2.5667
H10	6.5695	5.8876	5.6513	4.6503	4.4815	3.5674	3.2435	2.5057	2.1238		1.7425	1.1004	2.4853	3.0822	2.5327	2.1629
H11	6.5695	5.8876	5.6513	4.6503	4.4815	3.5674	3.2435	2.5057	2.1238	1.7425		1.1004	2.4853	2.5327	3.0822	2.1629
C12	5.9810	5.1963	5.0174	4.1845	3.8874	2.7971	2.5436	2.1999	1.5022	1.1004	1.1004		2.1700	2.1807	2.1807	1.5297
H13	7.4356	6.2050	6.3743	6.0733	5.5156	3.7131	4.0623	4.3550	3.4972	2.4853	2.4853	2.1700		1.7699	1.7699	1.0942
H14	6.0947	4.7823	5.0307	5.0425	4.3341	2.4226	2.9589	3.8658	2.8543	3.0822	2.5327	2.1807	1.7699		1.7708	1.0952
H15	6.0947	4.7823	5.0307	5.0425	4.3341	2.4226	2.9589	3.8658	2.8543	2.5327	3.0822	2.1807	1.7699	1.7708		1.0952
C16	6.3415	5.1382	5.2808	5.0395	4.4350	2.6311	2.9829	3.5367	2.5667	2.1629	2.1629	1.5297	1.0942	1.0952	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.637	H1	C3	C5	121.832
H2	C3	C5	121.530	C3	C5	H4	119.270
C3	C5	C7	124.647	H4	C5	C7	116.083
C5	C7	H6	116.230	C5	C7	C9	123.778
H6	C7	C9	119.991	C7	C9	H8	118.136
C7	C9	C12	126.713	H8	C9	C12	115.152
C9	C12	H10	108.386	C9	C12	H11	108.386
C9	C12	C16	115.677	H10	C12	H11	104.691
H10	C12	C16	109.562	H11	C12	C16	109.562
C12	C16	H13	110.487	C12	C16	H14	111.280
C12	C16	H15	111.280	H13	C16	H14	107.879
H13	C16	H15	107.879	H14	C16	H15	107.891

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

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

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

States and conformations

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