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	hartrees
Energy at 0K	-233.450729
Energy at 298.15K	-233.457857
Nuclear repulsion energy	193.927766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3113	0.00
2	A_g	3136	3031	0.00
3	A_g	3129	3023	0.00
4	A_g	3123	3017	0.00
5	A_g	1697	1640	0.00
6	A_g	1641	1586	0.00
7	A_g	1443	1395	0.00
8	A_g	1341	1296	0.00
9	A_g	1320	1276	0.00
10	A_g	1224	1183	0.00
11	A_g	953	921	0.00
12	A_g	447	432	0.00
13	A_g	355	343	0.00
14	A_u	1052	1017	72.04
15	A_u	962	929	9.74
16	A_u	914	883	86.21
17	A_u	708	684	13.74
18	A_u	253	245	1.90
19	A_u	100	96	0.47
20	B_g	1020	986	0.00
21	B_g	920	889	0.00
22	B_g	894	864	0.00
23	B_g	613	592	0.00
24	B_g	223	216	0.00
25	B_u	3221	3113	38.86
26	B_u	3137	3031	46.67
27	B_u	3135	3030	38.14
28	B_u	3121	3016	1.19
29	B_u	1691	1634	23.55
30	B_u	1477	1427	4.22
31	B_u	1333	1288	4.09
32	B_u	1295	1251	1.76
33	B_u	1162	1123	7.10
34	B_u	985	951	2.90
35	B_u	548	529	5.89
36	B_u	150	145	2.02

Atom	x (Å)	y (Å)
C1	0.000	0.674
C2	0.000	-0.674
C3	1.195	1.494
C4	-1.195	-1.494
C5	1.198	2.833
C6	-1.198	-2.833
H7	0.954	-1.201
H8	-0.954	1.201
H9	2.147	0.964
H10	-2.147	-0.964
H11	2.122	3.401
H12	-2.122	-3.401
H13	-0.275	-3.405
H14	0.275	3.405

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3486	1.4486	2.4753	2.4693	3.7067	2.1042	1.0898	2.1661	2.7002	3.4549	4.5945	4.0889	2.7448
C2	1.3486		2.4753	1.4486	3.7067	2.4693	1.0898	2.1042	2.7002	2.1661	4.5945	3.4549	2.7448	4.0889
C3	1.4486	2.4753		3.8252	1.3399	4.9446	2.7055	2.1684	1.0895	4.1476	2.1207	5.9123	5.1145	2.1216
C4	2.4753	1.4486	3.8252		4.9446	1.3399	2.1684	2.7055	4.1476	1.0895	5.9123	2.1207	2.1216	5.1145
C5	2.4693	3.7067	1.3399	4.9446		6.1527	4.0421	2.7011	2.0966	5.0602	1.0840	7.0632	6.4102	1.0863
C6	3.7067	2.4693	4.9446	1.3399	6.1527		2.7011	4.0421	5.0602	2.0966	7.0632	1.0840	1.0863	6.4102
H7	2.1042	1.0898	2.7055	2.1684	4.0421	2.7011		3.0679	2.4717	3.1097	4.7480	3.7814	2.5233	4.6564
H8	1.0898	2.1042	2.1684	2.7055	2.7011	4.0421	3.0679		3.1097	2.4717	3.7814	4.7480	4.6564	2.5233
H9	2.1661	2.7002	1.0895	4.1476	2.0966	5.0602	2.4717	3.1097		4.7061	2.4374	6.1049	4.9951	3.0767
H10	2.7002	2.1661	4.1476	1.0895	5.0602	2.0966	3.1097	2.4717	4.7061		6.1049	2.4374	3.0767	4.9951
H11	3.4549	4.5945	2.1207	5.9123	1.0840	7.0632	4.7480	3.7814	2.4374	6.1049		8.0170	7.2158	1.8472
H12	4.5945	3.4549	5.9123	2.1207	7.0632	1.0840	3.7814	4.7480	6.1049	2.4374	8.0170		1.8472	7.2158
H13	4.0889	2.7448	5.1145	2.1216	6.4102	1.0863	2.5233	4.6564	4.9951	3.0767	7.2158	1.8472		6.8327
H14	2.7448	4.0889	2.1216	5.1145	1.0863	6.4102	4.6564	2.5233	3.0767	4.9951	1.8472	7.2158	6.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.440	C1	C2	H7	118.914
C1	C3	C5	124.590	C1	C3	H9	116.459
C2	C1	C3	124.440	C2	C1	H8	118.914
C2	C4	C6	124.590	C2	C4	H10	116.459
C3	C1	H8	116.646	C3	C5	H11	121.717
C3	C5	H14	121.616	C4	C2	H7	116.646
C4	C6	H12	121.717	C4	C6	H13	121.616
C5	C3	H9	118.951	C6	C4	H10	118.951
H11	C5	H14	116.667	H12	C6	H13	116.667

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

using model chemistry: B3LYP/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	C	-0.182	-0.161
2	C	-0.182	-0.201
3	C	-0.169	-0.040
4	C	-0.169	-0.010
5	C	-0.432	-0.447
6	C	-0.432	-0.462
7	H	0.187	0.171
8	H	0.187	0.166
9	H	0.187	0.129
10	H	0.187	0.121
11	H	0.207	0.180
12	H	0.207	0.183
13	H	0.201	0.188
14	H	0.201	0.184

	x	y	z
x	10.265	4.731	0.000
y	4.731	22.368	0.000
z	0.000	0.000	4.483

<r²>	257.077
(<r²>)^1/2	16.034

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

using model chemistry: B3LYP/6-311G*

States and conformations

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