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	hartrees
Energy at 0K	-232.121908
Energy at 298.15K	-232.129134
Nuclear repulsion energy	193.712877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3130	0.00
2	A_g	3161	3050	0.00
3	A_g	3154	3043	0.00
4	A_g	3144	3033	0.00
5	A_g	1689	1630	0.00
6	A_g	1652	1594	0.00
7	A_g	1487	1435	0.00
8	A_g	1379	1330	0.00
9	A_g	1351	1304	0.00
10	A_g	1240	1196	0.00
11	A_g	973	938	0.00
12	A_g	456	440	0.00
13	A_g	364	351	0.00
14	A_u	1068	1031	74.25
15	A_u	983	949	31.83
16	A_u	949	915	83.21
17	A_u	717	692	13.64
18	A_u	252	244	2.14
19	A_u	100	97	0.45
20	B_g	1039	1003	0.00
21	B_g	957	924	0.00
22	B_g	915	882	0.00
23	B_g	619	597	0.00
24	B_g	223	215	0.00
25	B_u	3244	3130	28.05
26	B_u	3163	3052	37.06
27	B_u	3161	3050	14.46
28	B_u	3144	3034	1.23
29	B_u	1693	1633	14.57
30	B_u	1518	1465	3.66
31	B_u	1368	1320	3.35
32	B_u	1336	1289	0.86
33	B_u	1172	1131	9.48
34	B_u	999	964	2.90
35	B_u	566	547	4.67
36	B_u	153	147	1.53

Atom	x (Å)	y (Å)
C1	0.000	0.675
C2	0.000	-0.675
C3	1.203	1.491
C4	-1.203	-1.491
C5	1.205	2.833
C6	-1.205	-2.833
H7	0.950	-1.206
H8	-0.950	1.206
H9	2.149	0.953
H10	-2.149	-0.953
H11	2.127	3.403
H12	-2.127	-3.403
H13	-0.281	-3.402
H14	0.281	3.402

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3506	1.4532	2.4778	2.4714	3.7094	2.1081	1.0888	2.1668	2.6962	3.4593	4.6000	4.0870	2.7411
C2	1.3506		2.4778	1.4532	3.7094	2.4714	1.0888	2.1081	2.6962	2.1668	4.6000	3.4593	2.7411	4.0870
C3	1.4532	2.4778		3.8312	1.3418	4.9492	2.7092	2.1718	1.0886	4.1480	2.1240	5.9196	5.1129	2.1218
C4	2.4778	1.4532	3.8312		4.9492	1.3418	2.1718	2.7092	4.1480	1.0886	5.9196	2.1240	2.1218	5.1129
C5	2.4714	3.7094	1.3418	4.9492		6.1572	4.0472	2.7005	2.1033	5.0580	1.0841	7.0707	6.4094	1.0859
C6	3.7094	2.4714	4.9492	1.3418	6.1572		2.7005	4.0472	5.0580	2.1033	7.0707	1.0841	1.0859	6.4094
H7	2.1081	1.0888	2.7092	2.1718	4.0472	2.7005		3.0717	2.4697	3.1098	4.7574	3.7814	2.5172	4.6568
H8	1.0888	2.1081	2.1718	2.7092	2.7005	4.0472	3.0717		3.1098	2.4697	3.7814	4.7574	4.6568	2.5172
H9	2.1668	2.6962	1.0886	4.1480	2.1033	5.0580	2.4697	3.1098		4.7015	2.4503	6.1043	4.9868	3.0803
H10	2.6962	2.1668	4.1480	1.0886	5.0580	2.1033	3.1098	2.4697	4.7015		6.1043	2.4503	3.0803	4.9868
H11	3.4593	4.6000	2.1240	5.9196	1.0841	7.0707	4.7574	3.7814	2.4503	6.1043		8.0268	7.2186	1.8468
H12	4.6000	3.4593	5.9196	2.1240	7.0707	1.0841	3.7814	4.7574	6.1043	2.4503	8.0268		1.8468	7.2186
H13	4.0870	2.7411	5.1129	2.1218	6.4094	1.0859	2.5172	4.6568	4.9868	3.0803	7.2186	1.8468		6.8271
H14	2.7411	4.0870	2.1218	5.1129	1.0859	6.4094	4.6568	2.5172	3.0803	4.9868	1.8468	7.2186	6.8271

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.148	C1	C2	H7	119.195
C1	C3	C5	124.266	C1	C3	H9	116.230
C2	C1	C3	124.148	C2	C1	H8	119.195
C2	C4	C6	124.266	C2	C4	H10	116.230
C3	C1	H8	116.657	C3	C5	H11	121.861
C3	C5	H14	121.494	C4	C2	H7	116.657
C4	C6	H12	121.861	C4	C6	H13	121.494
C5	C3	H9	119.504	C6	C4	H10	119.504
H11	C5	H14	116.645	H12	C6	H13	116.645

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

using model chemistry: B3LYP/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	ESP
1	C	-0.182	-0.168
2	C	-0.182	-0.206
3	C	-0.187	-0.071
4	C	-0.187	-0.047
5	C	-0.374	-0.420
6	C	-0.374	-0.429
7	H	0.183	0.177
8	H	0.183	0.171
9	H	0.186	0.140
10	H	0.186	0.133
11	H	0.189	0.177
12	H	0.189	0.178
13	H	0.185	0.183
14	H	0.185	0.181

	x	y	z
x	9.231	4.379	0.000
y	4.379	20.621	0.000
z	0.000	0.000	2.438

<r²>	257.035
(<r²>)^1/2	16.032

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

using model chemistry: B3LYP/3-21G

States and conformations

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