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	hartrees
Energy at 0K	-232.029329
Energy at 298.15K	-232.036527
Nuclear repulsion energy	193.834514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3254	3122	0.00
2	A_g	3168	3039	0.00
3	A_g	3162	3033	0.00
4	A_g	3152	3024	0.00
5	A_g	1696	1627	0.00
6	A_g	1653	1586	0.00
7	A_g	1481	1421	0.00
8	A_g	1375	1319	0.00
9	A_g	1347	1292	0.00
10	A_g	1242	1192	0.00
11	A_g	972	933	0.00
12	A_g	457	438	0.00
13	A_g	362	348	0.00
14	A_u	1067	1024	87.67
15	A_u	983	943	45.09
16	A_u	949	911	85.84
17	A_u	717	688	16.09
18	A_u	252	242	2.49
19	A_u	99	95	0.56
20	B_g	1038	996	0.00
21	B_g	959	920	0.00
22	B_g	916	879	0.00
23	B_g	616	591	0.00
24	B_g	221	212	0.00
25	B_u	3254	3122	23.62
26	B_u	3171	3043	34.00
27	B_u	3166	3038	12.42
28	B_u	3153	3025	1.41
29	B_u	1696	1628	15.14
30	B_u	1511	1450	5.32
31	B_u	1365	1309	3.57
32	B_u	1330	1276	0.59
33	B_u	1174	1127	10.60
34	B_u	1002	961	4.17
35	B_u	565	542	4.57
36	B_u	151	145	1.51

Atom	x (Å)	y (Å)
C1	0.000	0.675
C2	0.000	-0.675
C3	1.203	1.486
C4	-1.203	-1.486
C5	1.206	2.828
C6	-1.206	-2.828
H7	0.951	-1.208
H8	-0.951	1.208
H9	2.150	0.947
H10	-2.150	-0.947
H11	2.130	3.398
H12	-2.130	-3.398
H13	-0.280	-3.397
H14	0.280	3.397

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3507	1.4509	2.4740	2.4677	3.7054	2.1097	1.0898	2.1669	2.6935	3.4563	4.5961	4.0823	2.7363
C2	1.3507		2.4740	1.4509	3.7054	2.4677	1.0898	2.1097	2.6935	2.1669	4.5961	3.4563	2.7363	4.0823
C3	1.4509	2.4740		3.8245	1.3419	4.9417	2.7062	2.1717	1.0896	4.1430	2.1239	5.9128	5.1039	2.1222
C4	2.4740	1.4509	3.8245		4.9417	1.3419	2.1717	2.7062	4.1430	1.0896	5.9128	2.1239	2.1222	5.1039
C5	2.4677	3.7054	1.3419	4.9417		6.1494	4.0443	2.6976	2.1046	5.0514	1.0851	7.0632	6.4005	1.0870
C6	3.7054	2.4677	4.9417	1.3419	6.1494		2.6976	4.0443	5.0514	2.1046	7.0632	1.0851	1.0870	6.4005
H7	2.1097	1.0898	2.7062	2.1717	4.0443	2.6976		3.0746	2.4663	3.1116	4.7540	3.7795	2.5115	4.6539
H8	1.0898	2.1097	2.1717	2.7062	2.6976	4.0443	3.0746		3.1116	2.4663	3.7795	4.7540	4.6539	2.5115
H9	2.1669	2.6935	1.0896	4.1430	2.1046	5.0514	2.4663	3.1116		4.6985	2.4503	6.0986	4.9778	3.0822
H10	2.6935	2.1669	4.1430	1.0896	5.0514	2.1046	3.1116	2.4663	4.6985		6.0986	2.4503	3.0822	4.9778
H11	3.4563	4.5961	2.1239	5.9128	1.0851	7.0632	4.7540	3.7795	2.4503	6.0986		8.0198	7.2094	1.8500
H12	4.5961	3.4563	5.9128	2.1239	7.0632	1.0851	3.7795	4.7540	6.0986	2.4503	8.0198		1.8500	7.2094
H13	4.0823	2.7363	5.1039	2.1222	6.4005	1.0870	2.5115	4.6539	4.9778	3.0822	7.2094	1.8500		6.8177
H14	2.7363	4.0823	2.1222	5.1039	1.0870	6.4005	4.6539	2.5115	3.0822	4.9778	1.8500	7.2094	6.8177

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.991	C1	C2	H7	119.254
C1	C3	C5	124.116	C1	C3	H9	116.351
C2	C1	C3	123.991	C2	C1	H8	119.254
C2	C4	C6	124.116	C2	C4	H10	116.351
C3	C1	H8	116.755	C3	C5	H11	121.763
C3	C5	H14	121.439	C4	C2	H7	116.755
C4	C6	H12	121.763	C4	C6	H13	121.439
C5	C3	H9	119.533	C6	C4	H10	119.533
H11	C5	H14	116.798	H12	C6	H13	116.798

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

using model chemistry: B3PW91/3-21G*

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	-0.211
2	C	-0.211
3	C	-0.219
4	C	-0.219
5	C	-0.418
6	C	-0.418
7	H	0.211
8	H	0.211
9	H	0.215
10	H	0.215
11	H	0.214
12	H	0.214
13	H	0.209
14	H	0.209

<r²>	256.300
(<r²>)^1/2	16.009

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

using model chemistry: B3PW91/3-21G*

States and conformations

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