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	hartrees
Energy at 0K	-230.389540
Energy at 298.15K	-230.396097
Nuclear repulsion energy	190.226591

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3445	3187	0.00
2	A_g	3337	3087	0.00
3	A_g	3329	3080	0.00
4	A_g	3293	3047	0.00
5	A_g	1711	1583	0.00
6	A_g	1685	1559	0.00
7	A_g	1501	1389	0.00
8	A_g	1365	1262	0.00
9	A_g	1356	1254	0.00
10	A_g	1234	1142	0.00
11	A_g	967	895	0.00
12	A_g	440	408	0.00
13	A_g	349	323	0.00
14	A_u	1087	1006	28.76
15	A_u	1003	928	0.66
16	A_u	913	844	38.76
17	A_u	707	654	3.58
18	A_u	248	229	0.74
19	A_u	95	88	0.28
20	B_g	1060	981	0.00
21	B_g	913	844	0.00
22	B_g	869	804	0.00
23	B_g	615	569	0.00
24	B_g	216	199	0.00
25	B_u	3445	3187	0.64
26	B_u	3335	3086	12.43
27	B_u	3329	3080	6.76
28	B_u	3292	3046	83.01
29	B_u	1733	1603	0.51
30	B_u	1536	1421	0.55
31	B_u	1367	1265	4.98
32	B_u	1320	1222	2.98
33	B_u	1177	1089	7.06
34	B_u	1000	926	0.65
35	B_u	537	497	2.78
36	B_u	147	136	0.86

Atom	x (Å)	y (Å)
C1	-0.002	0.688
C2	0.002	-0.688
C3	1.226	1.520
C4	-1.226	-1.520
C5	1.226	2.883
C6	-1.226	-2.883
H7	0.970	-1.229
H8	-0.970	1.229
H9	2.190	0.972
H10	-2.190	-0.972
H11	2.165	3.464
H12	-2.165	-3.464
H13	-0.287	-3.463
H14	0.287	3.463

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3766	1.4840	2.5251	2.5152	3.7751	2.1494	1.1083	2.2105	2.7463	3.5218	4.6820	4.1612	2.7899
C2	1.3766		2.5251	1.4840	3.7751	2.5152	1.1083	2.1494	2.7463	2.2105	4.6820	3.5218	2.7899	4.1612
C3	1.4840	2.5251		3.9067	1.3626	5.0403	2.7608	2.2158	1.1084	4.2288	2.1587	6.0289	5.2081	2.1582
C4	2.5251	1.4840	3.9067		5.0403	1.3626	2.2158	2.7608	4.2288	1.1084	6.0289	2.1587	2.1582	5.2081
C5	2.5152	3.7751	1.3626	5.0403		6.2658	4.1194	2.7498	2.1398	5.1509	1.1039	7.1964	6.5239	1.1046
C6	3.7751	2.5152	5.0403	1.3626	6.2658		2.7498	4.1194	5.1509	2.1398	7.1964	1.1039	1.1046	6.5239
H7	2.1494	1.1083	2.7608	2.2158	4.1194	2.7498		3.1307	2.5161	3.1702	4.8426	3.8505	2.5637	4.7412
H8	1.1083	2.1494	2.2158	2.7608	2.7498	4.1194	3.1307		3.1702	2.5161	3.8505	4.8426	4.7412	2.5637
H9	2.2105	2.7463	1.1084	4.2288	2.1398	5.1509	2.5161	3.1702		4.7918	2.4924	6.2166	5.0799	3.1349
H10	2.7463	2.2105	4.2288	1.1084	5.1509	2.1398	3.1702	2.5161	4.7918		6.2166	2.4924	3.1349	5.0799
H11	3.5218	4.6820	2.1587	6.0289	1.1039	7.1964	4.8426	3.8505	2.4924	6.2166		8.1703	7.3485	1.8782
H12	4.6820	3.5218	6.0289	2.1587	7.1964	1.1039	3.8505	4.8426	6.2166	2.4924	8.1703		1.8782	7.3485
H13	4.1612	2.7899	5.2081	2.1582	6.5239	1.1046	2.5637	4.7412	5.0799	3.1349	7.3485	1.8782		6.9500
H14	2.7899	4.1612	2.1582	5.2081	1.1046	6.5239	4.7412	2.5637	3.1349	5.0799	1.8782	7.3485	6.9500

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.906	C1	C2	H7	119.371
C1	C3	C5	124.103	C1	C3	H9	116.258
C2	C1	C3	123.906	C2	C1	H8	119.371
C2	C4	C6	124.103	C2	C4	H10	116.258
C3	C1	H8	116.723	C3	C5	H11	121.788
C3	C5	H14	121.693	C4	C2	H7	116.723
C4	C6	H12	121.788	C4	C6	H13	121.693
C5	C3	H9	119.639	C6	C4	H10	119.639
H11	C5	H14	116.520	H12	C6	H13	116.520

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

using model chemistry: BLYP/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	-0.075
2	C	-0.075
3	C	-0.077
4	C	-0.077
5	C	-0.149
6	C	-0.149
7	H	0.075
8	H	0.075
9	H	0.076
10	H	0.076
11	H	0.076
12	H	0.076
13	H	0.074
14	H	0.074

	x	y	z
x	6.378	3.872	0.000
y	3.872	15.565	0.000
z	0.000	0.000	1.151

<r²>	264.090
(<r²>)^1/2	16.251

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

using model chemistry: BLYP/STO-3G

States and conformations

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