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	hartrees
Energy at 0K	-233.496762
Energy at 298.15K	-233.503921
HF Energy	-233.496762
Nuclear repulsion energy	194.410268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3108	0.00
2	A_g	3142	3025	0.00
3	A_g	3137	3020	0.00
4	A_g	3128	3011	0.00
5	A_g	1688	1625	0.00
6	A_g	1636	1575	0.00
7	A_g	1440	1386	0.00
8	A_g	1334	1285	0.00
9	A_g	1318	1268	0.00
10	A_g	1221	1175	0.00
11	A_g	951	915	0.00
12	A_g	447	430	0.00
13	A_g	354	341	0.00
14	A_u	1055	1016	64.42
15	A_u	972	935	17.44
16	A_u	933	898	70.92
17	A_u	712	685	13.74
18	A_u	254	244	1.58
19	A_u	100	97	0.48
20	B_g	1025	987	0.00
21	B_g	940	905	0.00
22	B_g	910	876	0.00
23	B_g	618	595	0.00
24	B_g	226	218	0.00
25	B_u	3229	3108	21.33
26	B_u	3144	3026	33.87
27	B_u	3141	3024	22.00
28	B_u	3128	3011	0.11
29	B_u	1685	1622	32.09
30	B_u	1473	1417	3.53
31	B_u	1328	1278	3.80
32	B_u	1289	1240	1.99
33	B_u	1159	1116	6.15
34	B_u	983	946	2.39
35	B_u	547	527	6.59
36	B_u	149	143	2.14

Atom	x (Å)	y (Å)
C1	-0.002	0.673
C2	0.002	-0.673
C3	1.191	1.489
C4	-1.191	-1.489
C5	1.191	2.825
C6	-1.191	-2.825
H7	0.953	-1.197
H8	-0.953	1.197
H9	2.139	0.960
H10	-2.139	-0.960
H11	2.112	3.392
H12	-2.112	-3.392
H13	-0.267	-3.389
H14	0.267	3.389

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3460	1.4450	2.4674	2.4607	3.6951	2.0992	1.0861	2.1602	2.6904	3.4436	4.5801	4.0711	2.7296
C2	1.3460		2.4674	1.4450	3.6951	2.4607	1.0861	2.0992	2.6904	2.1602	4.5801	3.4436	2.7296	4.0711
C3	1.4450	2.4674		3.8131	1.3367	4.9281	2.6958	2.1641	1.0855	4.1341	2.1144	5.8932	5.0912	2.1137
C4	2.4674	1.4450	3.8131		4.9281	1.3367	2.1641	2.6958	4.1341	1.0855	5.8932	2.1144	2.1137	5.0912
C5	2.4607	3.6951	1.3367	4.9281		6.1323	4.0290	2.6926	2.0923	5.0422	1.0808	7.0402	6.3834	1.0829
C6	3.6951	2.4607	4.9281	1.3367	6.1323		2.6926	4.0290	5.0422	2.0923	7.0402	1.0808	1.0829	6.3834
H7	2.0992	1.0861	2.6958	2.1641	4.0290	2.6926		3.0595	2.4617	3.1015	4.7328	3.7698	2.5092	4.6371
H8	1.0861	2.0992	2.1641	2.6958	2.6926	4.0290	3.0595		3.1015	2.4617	3.7698	4.7328	4.6371	2.5092
H9	2.1602	2.6904	1.0855	4.1341	2.0923	5.0422	2.4617	3.1015		4.6902	2.4321	6.0839	4.9709	3.0672
H10	2.6904	2.1602	4.1341	1.0855	5.0422	2.0923	3.1015	2.4617	4.6902		6.0839	2.4321	3.0672	4.9709
H11	3.4436	4.5801	2.1144	5.8932	1.0808	7.0402	4.7328	3.7698	2.4321	6.0839		7.9913	7.1865	1.8446
H12	4.5801	3.4436	5.8932	2.1144	7.0402	1.0808	3.7698	4.7328	6.0839	2.4321	7.9913		1.8446	7.1865
H13	4.0711	2.7296	5.0912	2.1137	6.3834	1.0829	2.5092	4.6371	4.9709	3.0672	7.1865	1.8446		6.7998
H14	2.7296	4.0711	2.1137	5.0912	1.0829	6.3834	4.6371	2.5092	3.0672	4.9709	1.8446	7.1865	6.7998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.232	C1	C2	H7	118.956
C1	C3	C5	124.361	C1	C3	H9	116.511
C2	C1	C3	124.232	C2	C1	H8	118.956
C2	C4	C6	124.361	C2	C4	H10	116.511
C3	C1	H8	116.812	C3	C5	H11	121.635
C3	C5	H14	121.395	C4	C2	H7	116.812
C4	C6	H12	121.635	C4	C6	H13	121.395
C5	C3	H9	119.128	C6	C4	H10	119.128
H11	C5	H14	116.970	H12	C6	H13	116.970

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.054
2	C	-0.054
3	C	-0.087
4	C	-0.087
5	C	-0.222
6	C	-0.222
7	H	0.077
8	H	0.077
9	H	0.091
10	H	0.091
11	H	0.106
12	H	0.106
13	H	0.089
14	H	0.089

	x	y	z
x	10.949	4.936	0.000
y	4.936	23.301	0.000
z	0.000	0.000	6.495

<r²>	256.082
(<r²>)^1/2	16.003

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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