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	hartrees
Energy at 0K	-38.590194
Energy at 298.15K	-38.597388
Nuclear repulsion energy	101.006018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3247	3145	0.00
2	A_g	3157	3057	0.00
3	A_g	3145	3046	0.00
4	A_g	3141	3041	0.00
5	A_g	1689	1635	0.00
6	A_g	1621	1570	0.00
7	A_g	1437	1392	0.00
8	A_g	1338	1296	0.00
9	A_g	1315	1274	0.00
10	A_g	1232	1193	0.00
11	A_g	942	913	0.00
12	A_g	439	425	0.00
13	A_g	348	337	0.00
14	A_u	1086	1052	133.56
15	A_u	1011	980	34.55
16	A_u	953	923	151.62
17	A_u	719	697	17.50
18	A_u	258	250	2.95
19	A_u	108	105	0.53
20	B_g	1054	1020	0.00
21	B_g	973	943	0.00
22	B_g	944	914	0.00
23	B_g	633	613	0.00
24	B_g	247	239	0.00
25	B_u	3247	3144	85.11
26	B_u	3157	3057	54.18
27	B_u	3150	3050	47.79
28	B_u	3138	3039	7.07
29	B_u	1675	1622	32.89
30	B_u	1473	1426	6.08
31	B_u	1329	1287	3.19
32	B_u	1293	1252	1.78
33	B_u	1166	1129	9.07
34	B_u	976	945	6.86
35	B_u	536	519	5.40
36	B_u	144	140	1.85

Atom	x (Å)	y (Å)
C1	0.000	0.691
C2	0.000	-0.691
C3	1.223	1.512
C4	-1.223	-1.512
C5	1.219	2.887
C6	-1.219	-2.887
H7	0.957	-1.228
H8	-0.957	1.228
H9	2.180	0.974
H10	-2.180	-0.974
H11	2.150	3.462
H12	-2.150	-3.462
H13	-0.283	-3.456
H14	0.283	3.456

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3817	1.4732	2.5195	2.5121	3.7800	2.1442	1.0976	2.1982	2.7430	3.5077	4.6767	4.1562	2.7793
C2	1.3817		2.5195	1.4732	3.7800	2.5121	1.0976	2.1442	2.7430	2.1982	4.6767	3.5077	2.7793	4.1562
C3	1.4732	2.5195		3.8894	1.3752	5.0316	2.7526	2.1989	1.0974	4.2144	2.1595	6.0101	5.1910	2.1591
C4	2.5195	1.4732	3.8894		5.0316	1.3752	2.1989	2.7526	4.2144	1.0974	6.0101	2.1595	2.1591	5.1910
C5	2.5121	3.7800	1.3752	5.0316		6.2681	4.1232	2.7370	2.1405	5.1443	1.0941	7.1881	6.5184	1.0953
C6	3.7800	2.5121	5.0316	1.3752	6.2681		2.7370	4.1232	5.1443	2.1405	7.1881	1.0941	1.0953	6.5184
H7	2.1442	1.0976	2.7526	2.1989	4.1232	2.7370		3.1138	2.5186	3.1474	4.8394	3.8274	2.5500	4.7317
H8	1.0976	2.1442	2.1989	2.7526	2.7370	4.1232	3.1138		3.1474	2.5186	3.8274	4.8394	4.7317	2.5500
H9	2.1982	2.7430	1.0974	4.2144	2.1405	5.1443	2.5186	3.1474		4.7752	2.4883	6.1993	5.0686	3.1233
H10	2.7430	2.1982	4.2144	1.0974	5.1443	2.1405	3.1474	2.5186	4.7752		6.1993	2.4883	3.1233	5.0686
H11	3.5077	4.6767	2.1595	6.0101	1.0941	7.1881	4.8394	3.8274	2.4883	6.1993		8.1512	7.3335	1.8669
H12	4.6767	3.5077	6.0101	2.1595	7.1881	1.0941	3.8274	4.8394	6.1993	2.4883	8.1512		1.8669	7.3335
H13	4.1562	2.7793	5.1910	2.1591	6.5184	1.0953	2.5500	4.7317	5.0686	3.1233	7.3335	1.8669		6.9346
H14	2.7793	4.1562	2.1591	5.1910	1.0953	6.5184	4.7317	2.5500	3.1233	5.0686	1.8669	7.3335	6.9346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.872	C1	C2	H7	119.289
C1	C3	C5	123.717	C1	C3	H9	116.788
C2	C1	C3	123.872	C2	C1	H8	119.289
C2	C4	C6	123.717	C2	C4	H10	116.788
C3	C1	H8	116.839	C3	C5	H11	121.561
C3	C5	H14	121.429	C4	C2	H7	116.839
C4	C6	H12	121.561	C4	C6	H13	121.429
C5	C3	H9	119.495	C6	C4	H10	119.495
H11	C5	H14	117.009	H12	C6	H13	117.009

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

using model chemistry: B3LYP/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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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
1	C	-0.331
2	C	-0.331
3	C	0.038
4	C	0.038
5	C	-0.660
6	C	-0.660
7	H	0.281
8	H	0.281
9	H	0.272
10	H	0.272
11	H	0.193
12	H	0.193
13	H	0.206
14	H	0.206

	x	y	z
x	9.328	5.253	0.000
y	5.253	23.631	0.000
z	0.000	0.000	4.279

<r²>	208.829
(<r²>)^1/2	14.451

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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