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	hartrees
Energy at 0K	-38.294934
Energy at 298.15K	-38.301639
HF Energy	-37.531334
Nuclear repulsion energy	103.400706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3122	31.47
2	A₁	3212	3060	16.65
3	A₁	3185	3035	21.64
4	A₁	3171	3021	1.41
5	A₁	1684	1605	0.01
6	A₁	1601	1525	0.03
7	A₁	1438	1370	0.50
8	A₁	1348	1285	3.77
9	A₁	1287	1226	0.67
10	A₁	1102	1050	1.13
11	A₁	896	854	0.00
12	A₁	391	372	0.02
13	A₁	169	161	0.05
14	A₂	971	925	0.00
15	A₂	823	784	0.00
16	A₂	788	751	0.00
17	A₂	598	570	0.00
18	A₂	261	248	0.00
19	A₂	108	103	0.00
20	B₁	989	942	68.97
21	B₁	812	774	43.37
22	B₁	770	734	61.34
23	B₁	562	535	33.50
24	B₁	92	88	0.17
25	B₂	3276	3122	0.28
26	B₂	3196	3045	0.52
27	B₂	3170	3021	11.92
28	B₂	3165	3015	0.01
29	B₂	1659	1581	8.15
30	B₂	1496	1426	6.94
31	B₂	1382	1316	0.01
32	B₂	1304	1242	0.48
33	B₂	1216	1158	2.03
34	B₂	965	920	3.60
35	B₂	678	646	0.38
36	B₂	346	330	8.83

Atom	y (Å)	z (Å)
C1	0.683	0.776
C2	-0.683	0.776
C3	1.550	-0.406
C4	-1.550	-0.406
C5	2.904	-0.318
C6	-2.904	-0.318
H7	1.193	1.742
H8	-1.193	1.742
H9	1.091	-1.394
H10	-1.091	-1.394
H11	3.407	0.647
H12	-3.407	0.647
H13	3.530	-1.206
H14	-3.530	-1.206

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3662	1.4660	2.5267	2.4758	3.7503	1.0915	2.1095	2.2080	2.8029	2.7272	4.0924	3.4689	4.6559
C2	1.3662		2.5267	1.4660	3.7503	2.4758	2.1095	1.0915	2.8029	2.2080	4.0924	2.7272	4.6559	3.4689
C3	1.4660	2.5267		3.0999	1.3568	4.4547	2.1771	3.4834	1.0891	2.8196	2.1351	5.0678	2.1353	5.1422
C4	2.5267	1.4660	3.0999		4.4547	1.3568	3.4834	2.1771	2.8196	1.0891	5.0678	2.1351	5.1422	2.1353
C5	2.4758	3.7503	1.3568	4.4547		5.8078	2.6778	4.5852	2.1079	4.1372	1.0885	6.3845	1.0864	6.4945
C6	3.7503	2.4758	4.4547	1.3568	5.8078		4.5852	2.6778	4.1372	2.1079	6.3845	1.0885	6.4945	1.0864
H7	1.0915	2.1095	2.1771	3.4834	2.6778	4.5852		2.3853	3.1369	3.8788	2.4703	4.7283	3.7618	5.5668
H8	2.1095	1.0915	3.4834	2.1771	4.5852	2.6778	2.3853		3.8788	3.1369	4.7283	2.4703	5.5668	3.7618
H9	2.2080	2.8029	1.0891	2.8196	2.1079	4.1372	3.1369	3.8788		2.1821	3.0870	4.9395	2.4457	4.6244
H10	2.8029	2.2080	2.8196	1.0891	4.1372	2.1079	3.8788	3.1369	2.1821		4.9395	3.0870	4.6244	2.4457
H11	2.7272	4.0924	2.1351	5.0678	1.0885	6.3845	2.4703	4.7283	3.0870	4.9395		6.8145	1.8574	7.1801
H12	4.0924	2.7272	5.0678	2.1351	6.3845	1.0885	4.7283	2.4703	4.9395	3.0870	6.8145		7.1801	1.8574
H13	3.4689	4.6559	2.1353	5.1422	1.0864	6.4945	3.7618	5.5668	2.4457	4.6244	1.8574	7.1801		7.0591
H14	4.6559	3.4689	5.1422	2.1353	6.4945	1.0864	5.5668	3.7618	4.6244	2.4457	7.1801	1.8574	7.0591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.246	C1	C2	H8	117.827
C1	C3	C5	122.532	C1	C3	H9	118.833
C2	C1	C3	126.246	C2	C1	H7	117.827
C2	C4	C6	122.532	C2	C4	H10	118.833
C3	C1	H7	115.927	C3	C5	H11	121.256
C3	C5	H13	121.447	C4	C2	H8	115.927
C4	C6	H12	121.256	C4	C6	H14	121.447
C5	C3	H9	118.636	C6	C4	H10	118.636
H11	C5	H13	117.296	H12	C6	H14	117.296

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

using model chemistry: MP2/CEP-121G*

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 C6H8 ((Z)-hexa-1,3,5-triene)

using model chemistry: MP2/CEP-121G*

States and conformations

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