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	hartrees
Energy at 0K	-228.967965
Energy at 298.15K	-228.975139
Nuclear repulsion energy	194.272891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3813	3113	0.00
2	A_g	3717	3035	0.00
3	A_g	3713	3032	0.00
4	A_g	3653	2983	0.00
5	A_g	2063	1685	0.00
6	A_g	1983	1619	0.00
7	A_g	1697	1386	0.00
8	A_g	1541	1258	0.00
9	A_g	1535	1253	0.00
10	A_g	1381	1128	0.00
11	A_g	1077	880	0.00
12	A_g	492	402	0.00
13	A_g	389	318	0.00
14	A_u	1261	1030	16.80
15	A_u	1205	984	1.91
16	A_u	1145	935	32.68
17	A_u	828	676	2.96
18	A_u	275	225	0.70
19	A_u	91	75	0.06
20	B_g	1244	1016	0.00
21	B_g	1146	935	0.00
22	B_g	1051	858	0.00
23	B_g	704	575	0.00
24	B_g	195	159	0.00
25	B_u	3813	3113	0.09
26	B_u	3714	3032	14.15
27	B_u	3703	3023	48.27
28	B_u	3651	2981	155.36
29	B_u	2040	1666	0.17
30	B_u	1723	1407	0.76
31	B_u	1545	1261	9.73
32	B_u	1479	1207	12.85
33	B_u	1304	1065	2.42
34	B_u	1109	906	0.18
35	B_u	596	487	2.01
36	B_u	164	134	1.10

Atom	x (Å)	y (Å)
C1	-0.002	0.661
C2	0.002	-0.661
C3	1.228	1.494
C4	-1.228	-1.494
C5	1.228	2.808
C6	-1.228	-2.808
H7	0.942	-1.201
H8	-0.942	1.201
H9	2.166	0.949
H10	-2.166	-0.949
H11	2.145	3.381
H12	-2.145	-3.381
H13	-0.311	-3.381
H14	0.311	3.381

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3221	1.4849	2.4792	2.4741	3.6794	2.0874	1.0841	2.1864	2.6973	3.4649	4.5751	4.0540	2.7380
C2	1.3221		2.4792	1.4849	3.6794	2.4741	1.0841	2.0874	2.6973	2.1864	4.5751	3.4649	2.7380	4.0540
C3	1.4849	2.4792		3.8671	1.3143	4.9532	2.7097	2.1893	1.0844	4.1813	2.0983	5.9276	5.1118	2.0986
C4	2.4792	1.4849	3.8671		4.9532	1.3143	2.1893	2.7097	4.1813	1.0844	5.9276	2.0983	2.0986	5.1118
C5	2.4741	3.6794	1.3143	4.9532		6.1294	4.0191	2.7000	2.0820	5.0628	1.0812	7.0483	6.3775	1.0816
C6	3.6794	2.4741	4.9532	1.3143	6.1294		2.7000	4.0191	5.0628	2.0820	7.0483	1.0812	1.0816	6.3775
H7	2.0874	1.0841	2.7097	2.1893	4.0191	2.7000		3.0524	2.4740	3.1177	4.7373	3.7788	2.5144	4.6254
H8	1.0841	2.0874	2.1893	2.7097	2.7000	4.0191	3.0524		3.1177	2.4740	3.7788	4.7373	4.6254	2.5144
H9	2.1864	2.6973	1.0844	4.1813	2.0820	5.0628	2.4740	3.1177		4.7290	2.4321	6.1098	4.9883	3.0587
H10	2.6973	2.1864	4.1813	1.0844	5.0628	2.0820	3.1177	2.4740	4.7290		6.1098	2.4321	3.0587	4.9883
H11	3.4649	4.5751	2.0983	5.9276	1.0812	7.0483	4.7373	3.7788	2.4321	6.1098		8.0078	7.1942	1.8340
H12	4.5751	3.4649	5.9276	2.0983	7.0483	1.0812	3.7788	4.7373	6.1098	2.4321	8.0078		1.8340	7.1942
H13	4.0540	2.7380	5.1118	2.0986	6.3775	1.0816	2.5144	4.6254	4.9883	3.0587	7.1942	1.8340		6.7908
H14	2.7380	4.0540	2.0986	5.1118	1.0816	6.3775	4.6254	2.5144	3.0587	4.9883	1.8340	7.1942	6.7908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.959	C1	C2	H7	120.011
C1	C3	C5	124.105	C1	C3	H9	115.755
C2	C1	C3	123.959	C2	C1	H8	120.011
C2	C4	C6	124.105	C2	C4	H10	115.755
C3	C1	H8	116.030	C3	C5	H11	122.011
C3	C5	H14	122.000	C4	C2	H7	116.030
C4	C6	H12	122.011	C4	C6	H13	122.000
C5	C3	H9	120.140	C6	C4	H10	120.140
H11	C5	H14	115.988	H12	C6	H13	115.988

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)

using model chemistry: HF/STO-3G

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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Number	Element	Mulliken
1	C	-0.060
2	C	-0.060
3	C	-0.057
4	C	-0.057
5	C	-0.131
6	C	-0.131
7	H	0.060
8	H	0.060
9	H	0.062
10	H	0.062
11	H	0.064
12	H	0.064
13	H	0.062
14	H	0.062

	x	y	z
x	5.084	2.158	0.000
y	2.158	13.419	0.000
z	0.000	0.000	1.002

<r²>	255.127
(<r²>)^1/2	15.973

All results from a given calculation for C6H8 ((E)-hexa-1,3,5-triene)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)