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	hartrees
Energy at 0K	-234.718192
Energy at 298.15K	-234.728039
HF Energy	-234.718192
Nuclear repulsion energy	213.160438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3115	12.49
2	A'	3144	3042	20.51
3	A'	3136	3034	3.30
4	A'	3126	3024	9.84
5	A'	3114	3012	15.76
6	A'	3093	2992	33.23
7	A'	3031	2932	21.68
8	A'	2992	2895	31.83
9	A'	1710	1654	29.10
10	A'	1663	1609	8.64
11	A'	1508	1459	5.03
12	A'	1473	1425	6.95
13	A'	1458	1411	2.98
14	A'	1416	1370	4.94
15	A'	1384	1339	14.03
16	A'	1343	1300	4.59
17	A'	1322	1279	0.17
18	A'	1297	1255	0.24
19	A'	1199	1160	4.73
20	A'	1091	1055	3.20
21	A'	1044	1010	4.06
22	A'	957	925	0.71
23	A'	886	857	3.40
24	A'	571	553	3.05
25	A'	472	457	0.42
26	A'	309	299	0.78
27	A'	151	146	0.72
28	A"	3089	2989	29.30
29	A"	3002	2905	14.33
30	A"	1501	1452	7.27
31	A"	1293	1251	0.27
32	A"	1107	1071	1.41
33	A"	1050	1016	41.82
34	A"	990	958	10.37
35	A"	933	903	36.29
36	A"	885	857	2.24
37	A"	768	743	7.21
38	A"	642	621	1.89
39	A"	301	292	1.52
40	A"	234	226	0.16
41	A"	164	159	1.27
42	A"	117	113	0.43

Atom	x (Å)	y (Å)	z (Å)
H1	-0.082	3.961	0.000
H2	1.401	2.864	0.000
C3	0.322	2.958	0.000
H4	-1.548	2.024	0.000
C5	-0.471	1.884	0.000
H6	1.076	0.373	0.000
C7	0.000	0.511	0.000
H8	-1.883	-0.372	0.000
C9	-0.811	-0.551	0.000
H10	-0.871	-2.479	0.867
H11	-0.871	-2.479	-0.867
C12	-0.407	-1.995	0.000
H13	1.276	-3.353	0.000
H14	1.577	-1.858	-0.882
H15	1.577	-1.858	0.882
C16	1.092	-2.278	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8436	1.0807	2.4294	2.1123	3.7699	3.4501	4.6924	4.5701	6.5456	6.5456	5.9643	7.4382	6.1146	6.1146	6.3482
H2	1.8436		1.0831	3.0662	2.1128	2.5128	2.7385	4.6109	4.0691	5.8708	5.8708	5.1848	6.2185	4.8076	4.8076	5.1521
C3	1.0807	1.0831		2.0901	1.3344	2.6929	2.4676	3.9939	3.6872	5.6335	5.6335	5.0061	6.3824	5.0547	5.0547	5.2926
H4	2.4294	3.0662	2.0901		1.0859	3.0998	2.1638	2.4191	2.6779	4.6352	4.6352	4.1770	6.0727	5.0609	5.0609	5.0471
C5	2.1123	2.1128	1.3344	1.0859		2.1627	1.4515	2.6621	2.4591	4.4669	4.4669	3.8798	5.5208	4.3567	4.3567	4.4464
H6	3.7699	2.5128	2.6929	3.0998	2.1627		1.0848	3.0513	2.1007	3.5602	3.5602	2.7938	3.7308	2.4508	2.4508	2.6511
C7	3.4501	2.7385	2.4676	2.1638	1.4515	1.0848		2.0801	1.3365	3.2333	3.2333	2.5391	4.0693	2.9801	2.9801	2.9958
H8	4.6924	4.6109	3.9939	2.4191	2.6621	3.0513	2.0801		1.0871	2.4933	2.4933	2.1933	4.3431	3.8680	3.8680	3.5331
C9	4.5701	4.0691	3.6872	2.6779	2.4591	2.1007	1.3365	1.0871		2.1151	2.1151	1.4991	3.4934	2.8619	2.8619	2.5697
H10	6.5456	5.8708	5.6335	4.6352	4.4669	3.5602	3.2333	2.4933	2.1151		1.7348	1.0962	2.4745	3.0722	2.5256	2.1550
H11	6.5456	5.8708	5.6335	4.6352	4.4669	3.5602	3.2333	2.4933	2.1151	1.7348		1.0962	2.4745	2.5256	3.0722	2.1550
C12	5.9643	5.1848	5.0061	4.1770	3.8798	2.7938	2.5391	2.1933	1.4991	1.0962	1.0962		2.1627	2.1762	2.1762	1.5257
H13	7.4382	6.2185	6.3824	6.0727	5.5208	3.7308	4.0693	4.3431	3.4934	2.4745	2.4745	2.1627		1.7613	1.7613	1.0900
H14	6.1146	4.8076	5.0547	5.0609	4.3567	2.4508	2.9801	3.8680	2.8619	3.0722	2.5256	2.1762	1.7613		1.7638	1.0909
H15	6.1146	4.8076	5.0547	5.0609	4.3567	2.4508	2.9801	3.8680	2.8619	2.5256	3.0722	2.1762	1.7613	1.7638		1.0909
C16	6.3482	5.1521	5.2926	5.0471	4.4464	2.6511	2.9958	3.5331	2.5697	2.1550	2.1550	1.5257	1.0900	1.0909	1.0909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.864	H1	C3	C5	121.644
H2	C3	C5	121.491	C3	C5	H4	119.081
C3	C5	C7	124.631	H4	C5	C7	116.288
C5	C7	H6	116.273	C5	C7	C9	123.721
H6	C7	C9	120.005	C7	C9	H8	117.884
C7	C9	C12	127.037	H8	C9	C12	115.079
C9	C12	H10	108.167	C9	C12	H11	108.167
C9	C12	C16	116.322	H10	C12	H11	104.615
H10	C12	C16	109.461	H11	C12	C16	109.461
C12	C16	H13	110.432	C12	C16	H14	111.462
C12	C16	H15	111.462	H13	C16	H14	107.721
H13	C16	H15	107.721	H14	C16	H15	107.878

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

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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