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	hartrees
Energy at 0K	-233.285955
Energy at 298.15K	-233.292947
Nuclear repulsion energy	192.419027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3167	3143	0.00
2	A_g	3080	3056	0.00
3	A_g	3063	3040	0.00
4	A_g	3057	3033	0.00
5	A_g	1632	1619	0.00
6	A_g	1591	1579	0.00
7	A_g	1407	1396	0.00
8	A_g	1300	1290	0.00
9	A_g	1284	1274	0.00
10	A_g	1196	1187	0.00
11	A_g	927	920	0.00
12	A_g	435	432	0.00
13	A_g	343	341	0.00
14	A_u	1032	1024	42.74
15	A_u	936	929	1.92
16	A_u	875	868	64.01
17	A_u	687	682	6.22
18	A_u	250	248	0.93
19	A_u	101	100	0.23
20	B_g	996	988	0.00
21	B_g	880	874	0.00
22	B_g	863	857	0.00
23	B_g	601	596	0.00
24	B_g	231	229	0.00
25	B_u	3167	3143	33.97
26	B_u	3080	3056	13.67
27	B_u	3071	3047	67.13
28	B_u	3055	3032	0.68
29	B_u	1639	1626	15.10
30	B_u	1442	1431	1.33
31	B_u	1296	1286	3.28
32	B_u	1257	1247	2.69
33	B_u	1138	1129	4.90
34	B_u	960	953	2.60
35	B_u	530	526	5.93
36	B_u	145	143	1.67

Atom	x (Å)	y (Å)
C1	0.000	0.683
C2	0.000	-0.683
C3	1.198	1.505
C4	-1.198	-1.505
C5	1.203	2.860
C6	-1.203	-2.860
H7	0.962	-1.212
H8	-0.962	1.212
H9	2.156	0.969
H10	-2.156	-0.969
H11	2.133	3.431
H12	-2.133	-3.431
H13	-0.272	-3.435
H14	0.272	3.435

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3660	1.4526	2.4942	2.4871	3.7416	2.1249	1.0976	2.1745	2.7160	3.4785	4.6339	4.1271	2.7655
C2	1.3660		2.4942	1.4526	3.7416	2.4871	1.0976	2.1249	2.7160	2.1745	4.6339	3.4785	2.7655	4.1271
C3	1.4526	2.4942		3.8466	1.3552	4.9813	2.7268	2.1793	1.0973	4.1673	2.1411	5.9544	5.1540	2.1407
C4	2.4942	1.4526	3.8466		4.9813	1.3552	2.1793	2.7268	4.1673	1.0973	5.9544	2.1411	2.1407	5.1540
C5	2.4871	3.7416	1.3552	4.9813		6.2052	4.0789	2.7206	2.1172	5.0933	1.0915	7.1205	6.4656	1.0937
C6	3.7416	2.4871	4.9813	1.3552	6.2052		2.7206	4.0789	5.0933	2.1172	7.1205	1.0915	1.0937	6.4656
H7	2.1249	1.0976	2.7268	2.1793	4.0789	2.7206		3.0942	2.4864	3.1268	4.7880	3.8081	2.5428	4.6977
H8	1.0976	2.1249	2.1793	2.7268	2.7206	4.0789	3.0942		3.1268	2.4864	3.8081	4.7880	4.6977	2.5428
H9	2.1745	2.7160	1.0973	4.1673	2.1172	5.0933	2.4864	3.1268		4.7270	2.4616	6.1444	5.0293	3.1026
H10	2.7160	2.1745	4.1673	1.0973	5.0933	2.1172	3.1268	2.4864	4.7270		6.1444	2.4616	3.1026	5.0293
H11	3.4785	4.6339	2.1411	5.9544	1.0915	7.1205	4.7880	3.8081	2.4616	6.1444		8.0797	7.2750	1.8607
H12	4.6339	3.4785	5.9544	2.1411	7.1205	1.0915	3.8081	4.7880	6.1444	2.4616	8.0797		1.8607	7.2750
H13	4.1271	2.7655	5.1540	2.1407	6.4656	1.0937	2.5428	4.6977	5.0293	3.1026	7.2750	1.8607		6.8917
H14	2.7655	4.1271	2.1407	5.1540	1.0937	6.4656	4.6977	2.5428	3.1026	5.0293	1.8607	7.2750	6.8917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.459	C1	C2	H7	118.798
C1	C3	C5	124.664	C1	C3	H9	116.338
C2	C1	C3	124.459	C2	C1	H8	118.798
C2	C4	C6	124.664	C2	C4	H10	116.338
C3	C1	H8	116.743	C3	C5	H11	121.738
C3	C5	H14	121.512	C4	C2	H7	116.743
C4	C6	H12	121.738	C4	C6	H13	121.512
C5	C3	H9	118.999	C6	C4	H10	118.999
H11	C5	H14	116.750	H12	C6	H13	116.750

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

using model chemistry: BLYP/6-31G**

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	-0.050
2	C	-0.050
3	C	-0.004
4	C	-0.004
5	C	-0.224
6	C	-0.224
7	H	0.055
8	H	0.055
9	H	0.058
10	H	0.058
11	H	0.084
12	H	0.084
13	H	0.081
14	H	0.081

<r²>	260.396
(<r²>)^1/2	16.137

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

using model chemistry: BLYP/6-31G**

States and conformations

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