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	hartrees
Energy at 0K	-37.512627
Energy at 298.15K	-37.520067
Nuclear repulsion energy	102.117310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3422	3073	0.00
2	A_g	3365	3022	0.00
3	A_g	3353	3011	0.00
4	A_g	3336	2995	0.00
5	A_g	1889	1696	0.00
6	A_g	1784	1602	0.00
7	A_g	1544	1386	0.00
8	A_g	1431	1285	0.00
9	A_g	1416	1271	0.00
10	A_g	1300	1167	0.00
11	A_g	998	896	0.00
12	A_g	462	415	0.00
13	A_g	368	331	0.00
14	A_u	1170	1050	103.52
15	A_u	1105	992	8.35
16	A_u	1045	938	120.59
17	A_u	773	694	14.74
18	A_u	272	244	3.54
19	A_u	106	95	0.31
20	B_g	1137	1021	0.00
21	B_g	1050	943	0.00
22	B_g	1019	915	0.00
23	B_g	678	609	0.00
24	B_g	234	211	0.00
25	B_u	3421	3072	77.09
26	B_u	3365	3022	55.58
27	B_u	3351	3010	27.01
28	B_u	3335	2995	32.22
29	B_u	1845	1657	38.76
30	B_u	1578	1417	2.12
31	B_u	1426	1281	3.63
32	B_u	1371	1231	8.12
33	B_u	1219	1095	4.49
34	B_u	1029	924	3.03
35	B_u	564	506	5.54
36	B_u	154	139	2.85

Atom	x (Å)	y (Å)
C1	0.000	0.676
C2	0.000	-0.676
C3	1.230	1.496
C4	-1.230	-1.496
C5	1.221	2.845
C6	-1.221	-2.845
H7	0.942	-1.212
H8	-0.942	1.212
H9	2.173	0.965
H10	-2.173	-0.965
H11	2.141	3.414
H12	-2.141	-3.414
H13	-0.295	-3.406
H14	0.295	3.406

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3521	1.4781	2.4960	2.4893	3.7270	2.1097	1.0835	2.1926	2.7234	3.4759	4.6167	4.0928	2.7459
C2	1.3521		2.4960	1.4781	3.7270	2.4893	1.0835	2.1097	2.7234	2.1926	4.6167	3.4759	2.7459	4.0928
C3	1.4781	2.4960		3.8732	1.3493	4.9853	2.7231	2.1900	1.0827	4.1998	2.1237	5.9559	5.1337	2.1266
C4	2.4960	1.4781	3.8732		4.9853	1.3493	2.1900	2.7231	4.1998	1.0827	5.9559	2.1237	2.1266	5.1337
C5	2.4893	3.7270	1.3493	4.9853		6.1924	4.0667	2.7104	2.1076	5.1031	1.0818	7.1053	6.4325	1.0828
C6	3.7270	2.4893	4.9853	1.3493	6.1924		2.7104	4.0667	5.1031	2.1076	7.1053	1.0818	1.0828	6.4325
H7	2.1097	1.0835	2.7231	2.1900	4.0667	2.7104		3.0695	2.5012	3.1249	4.7789	3.7888	2.5187	4.6630
H8	1.0835	2.1097	2.1900	2.7231	2.7104	4.0667	3.0695		3.1249	2.5012	3.7888	4.7789	4.6630	2.5187
H9	2.1926	2.7234	1.0827	4.1998	2.1076	5.1031	2.5012	3.1249		4.7561	2.4492	6.1477	5.0199	3.0801
H10	2.7234	2.1926	4.1998	1.0827	5.1031	2.1076	3.1249	2.5012	4.7561		6.1477	2.4492	3.0801	5.0199
H11	3.4759	4.6167	2.1237	5.9559	1.0818	7.1053	4.7789	3.7888	2.4492	6.1477		8.0600	7.2422	1.8464
H12	4.6167	3.4759	5.9559	2.1237	7.1053	1.0818	3.7888	4.7789	6.1477	2.4492	8.0600		1.8464	7.2422
H13	4.0928	2.7459	5.1337	2.1266	6.4325	1.0828	2.5187	4.6630	5.0199	3.0801	7.2422	1.8464		6.8377
H14	2.7459	4.0928	2.1266	5.1337	1.0828	6.4325	4.6630	2.5187	3.0801	5.0199	1.8464	7.2422	6.8377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.693	C1	C2	H7	119.637
C1	C3	C5	123.326	C1	C3	H9	116.944
C2	C1	C3	123.693	C2	C1	H8	119.637
C2	C4	C6	123.326	C2	C4	H10	116.944
C3	C1	H8	116.670	C3	C5	H11	121.360
C3	C5	H14	121.562	C4	C2	H7	116.670
C4	C6	H12	121.360	C4	C6	H13	121.562
C5	C3	H9	119.729	C6	C4	H10	119.729
H11	C5	H14	117.078	H12	C6	H13	117.078

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

using model chemistry: HF/CEP-31G*

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	-0.338
2	C	-0.338
3	C	0.053
4	C	0.053
5	C	-0.654
6	C	-0.654
7	H	0.278
8	H	0.278
9	H	0.269
10	H	0.269
11	H	0.197
12	H	0.197
13	H	0.194
14	H	0.194

	x	y	z
x	8.312	3.883	0.000
y	3.883	22.254	0.000
z	0.000	0.000	4.649

<r²>	205.155
(<r²>)^1/2	14.323

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

using model chemistry: HF/CEP-31G*

States and conformations

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