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	hartrees
Energy at 0K	-233.067685
Energy at 298.15K	-233.077612
HF Energy	-233.067685
Nuclear repulsion energy	213.239599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3145	12.61
2	A'	3188	3071	17.45
3	A'	3177	3060	2.74
4	A'	3165	3049	6.51
5	A'	3156	3040	13.06
6	A'	3148	3032	25.94
7	A'	3071	2958	14.41
8	A'	3041	2929	20.40
9	A'	1739	1675	15.57
10	A'	1695	1633	4.78
11	A'	1568	1510	8.70
12	A'	1528	1472	8.20
13	A'	1503	1448	4.06
14	A'	1456	1403	13.08
15	A'	1407	1355	7.03
16	A'	1383	1332	5.06
17	A'	1359	1309	0.31
18	A'	1332	1283	3.09
19	A'	1225	1180	8.07
20	A'	1105	1064	1.24
21	A'	1082	1042	2.34
22	A'	982	946	4.13
23	A'	902	869	3.36
24	A'	582	561	4.33
25	A'	489	471	0.22
26	A'	323	311	0.31
27	A'	156	150	0.58
28	A"	3147	3031	23.20
29	A"	3066	2953	11.09
30	A"	1563	1506	9.66
31	A"	1336	1287	0.01
32	A"	1139	1098	0.92
33	A"	1065	1026	50.77
34	A"	1004	967	24.87
35	A"	958	923	47.66
36	A"	902	869	2.11
37	A"	791	762	14.42
38	A"	645	621	1.44
39	A"	308	297	2.29
40	A"	239	230	0.74
41	A"	160	154	1.48
42	A"	111	107	0.25

Atom	x (Å)	y (Å)	z (Å)
H1	-0.019	3.836	0.000
H2	1.382	2.735	0.000
C3	0.358	2.872	0.000
H4	-1.492	1.980	0.000
C5	-0.469	1.814	0.000
H6	1.021	0.353	0.000
C7	0.000	0.511	0.000
H8	-1.855	-0.345	0.000
C9	-0.836	-0.539	0.000
H10	-0.853	-2.446	0.878
H11	-0.853	-2.446	-0.878
C12	-0.427	-1.955	0.000
H13	1.296	-3.265	0.000
H14	1.540	-1.738	-0.877
H15	1.540	-1.738	0.877
C16	1.089	-2.191	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.7819	1.0352	2.3693	2.0721	3.6351	3.3251	4.5664	4.4510	6.3982	6.3982	5.8052	7.2218	5.8547	5.8547	6.1283
H2	1.7819		1.0330	2.9711	2.0673	2.4092	2.6183	4.4680	3.9548	5.7106	5.7106	5.0264	6.0005	4.5614	4.5614	4.9348
C3	1.0352	1.0330		2.0535	1.3432	2.6048	2.3880	3.9046	3.6143	5.5247	5.5247	4.8902	6.2082	4.8398	4.8398	5.1157
H4	2.3693	2.9711	2.0535		1.0365	2.9933	2.0936	2.3532	2.6031	4.5578	4.5578	4.0764	5.9398	4.8774	4.8774	4.9050
C5	2.0721	2.0673	1.3432	1.0365		2.0860	1.3841	2.5652	2.3812	4.3663	4.3663	3.7684	5.3762	4.1739	4.1739	4.2969
H6	3.6351	2.4092	2.6048	2.9933	2.0860		1.0330	2.9592	2.0603	3.4810	3.4810	2.7241	3.6283	2.3266	2.3266	2.5450
C7	3.3251	2.6183	2.3880	2.0936	1.3841	1.0330		2.0429	1.3425	3.2007	3.2007	2.5025	3.9922	2.8639	2.8639	2.9134
H8	4.5664	4.4680	3.9046	2.3532	2.5652	2.9592	2.0429		1.0370	2.4883	2.4883	2.1520	4.2960	3.7733	3.7733	3.4749
C9	4.4510	3.9548	3.6143	2.6031	2.3812	2.0603	1.3425	1.0370		2.0997	2.0997	1.4736	3.4608	2.8027	2.8027	2.5369
H10	6.3982	5.7106	5.5247	4.5578	4.3663	3.4810	3.2007	2.4883	2.0997		1.7559	1.0927	2.4613	3.0506	2.4953	2.1461
H11	6.3982	5.7106	5.5247	4.5578	4.3663	3.4810	3.2007	2.4883	2.0997	1.7559		1.0927	2.4613	2.4953	3.0506	2.1461
C12	5.8052	5.0264	4.8902	4.0764	3.7684	2.7241	2.5025	2.1520	1.4736	1.0927	1.0927		2.1645	2.1644	2.1644	1.5341
H13	7.2218	6.0005	6.2082	5.9398	5.3762	3.6283	3.9922	4.2960	3.4608	2.4613	2.4613	2.1645		1.7771	1.7771	1.0935
H14	5.8547	4.5614	4.8398	4.8774	4.1739	2.3266	2.8639	3.7733	2.8027	3.0506	2.4953	2.1644	1.7771		1.7538	1.0851
H15	5.8547	4.5614	4.8398	4.8774	4.1739	2.3266	2.8639	3.7733	2.8027	2.4953	3.0506	2.1644	1.7771	1.7538		1.0851
C16	6.1283	4.9348	5.1157	4.9050	4.2969	2.5450	2.9134	3.4749	2.5369	2.1461	2.1461	1.5341	1.0935	1.0851	1.0851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	118.988	H1	C3	C5	120.651
H2	C3	C5	120.361	C3	C5	H4	118.736
C3	C5	C7	122.221	H4	C5	C7	119.043
C5	C7	H6	118.597	C5	C7	C9	121.679
H6	C7	C9	119.724	C7	C9	H8	117.734
C7	C9	C12	125.335	H8	C9	C12	116.931
C9	C12	H10	108.902	C9	C12	H11	108.902
C9	C12	C16	115.002	H10	C12	H11	106.928
H10	C12	C16	108.406	H11	C12	C16	108.406
C12	C16	H13	109.786	C12	C16	H14	110.277
C12	C16	H15	110.277	H13	C16	H14	109.318
H13	C16	H15	109.318	H14	C16	H15	107.829

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

using model chemistry: HSEh1PBE/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 (1,3-Hexadiene, (E)-)

using model chemistry: HSEh1PBE/3-21G

States and conformations

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