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	hartrees
Energy at 0K	-233.351226
Energy at 298.15K	-233.358335
Nuclear repulsion energy	194.139225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3234	3113	0.00
2	A_g	3146	3029	0.00
3	A_g	3140	3023	0.00
4	A_g	3134	3017	0.00
5	A_g	1708	1644	0.00
6	A_g	1647	1585	0.00
7	A_g	1438	1385	0.00
8	A_g	1336	1286	0.00
9	A_g	1317	1268	0.00
10	A_g	1227	1181	0.00
11	A_g	950	915	0.00
12	A_g	446	430	0.00
13	A_g	351	338	0.00
14	A_u	1052	1013	77.33
15	A_u	961	925	10.13
16	A_u	914	880	90.09
17	A_u	708	682	14.58
18	A_u	253	244	2.03
19	A_u	99	95	0.56
20	B_g	1020	982	0.00
21	B_g	919	885	0.00
22	B_g	893	860	0.00
23	B_g	611	588	0.00
24	B_g	223	214	0.00
25	B_u	3234	3113	32.88
26	B_u	3148	3031	45.52
27	B_u	3144	3027	32.00
28	B_u	3133	3016	1.76
29	B_u	1700	1636	24.22
30	B_u	1471	1416	5.32
31	B_u	1330	1280	4.32
32	B_u	1287	1239	1.65
33	B_u	1167	1123	7.11
34	B_u	984	947	3.91
35	B_u	543	523	5.69
36	B_u	148	142	2.00

Atom	x (Å)	y (Å)
C1	0.000	0.674
C2	0.000	-0.674
C3	1.194	1.489
C4	-1.194	-1.489
C5	1.197	2.828
C6	-1.197	-2.828
H7	0.954	-1.201
H8	-0.954	1.201
H9	2.146	0.958
H10	-2.146	-0.958
H11	2.122	3.395
H12	-2.122	-3.395
H13	-0.273	-3.400
H14	0.273	3.400

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3480	1.4454	2.4706	2.4646	3.7013	2.1042	1.0904	2.1646	2.6962	3.4509	4.5894	4.0830	2.7395
C2	1.3480		2.4706	1.4454	3.7013	2.4646	1.0904	2.1042	2.6962	2.1646	4.5894	3.4509	2.7395	4.0830
C3	1.4454	2.4706		3.8169	1.3392	4.9352	2.7010	2.1673	1.0901	4.1404	2.1203	5.9035	5.1041	2.1212
C4	2.4706	1.4454	3.8169		4.9352	1.3392	2.1673	2.7010	4.1404	1.0901	5.9035	2.1203	2.1212	5.1041
C5	2.4646	3.7013	1.3392	4.9352		6.1425	4.0369	2.6976	2.0967	5.0513	1.0848	7.0535	6.3993	1.0870
C6	3.7013	2.4646	4.9352	1.3392	6.1425		2.6976	4.0369	5.0513	2.0967	7.0535	1.0848	1.0870	6.3993
H7	2.1042	1.0904	2.7010	2.1673	4.0369	2.6976		3.0686	2.4666	3.1098	4.7426	3.7787	2.5178	4.6514
H8	1.0904	2.1042	2.1673	2.7010	2.6976	4.0369	3.0686		3.1098	2.4666	3.7787	4.7426	4.6514	2.5178
H9	2.1646	2.6962	1.0901	4.1404	2.0967	5.0513	2.4666	3.1098		4.7003	2.4370	6.0967	4.9844	3.0773
H10	2.6962	2.1646	4.1404	1.0901	5.0513	2.0967	3.1098	2.4666	4.7003		6.0967	2.4370	3.0773	4.9844
H11	3.4509	4.5894	2.1203	5.9035	1.0848	7.0535	4.7426	3.7787	2.4370	6.0967		8.0078	7.2048	1.8493
H12	4.5894	3.4509	5.9035	2.1203	7.0535	1.0848	3.7787	4.7426	6.0967	2.4370	8.0078		1.8493	7.2048
H13	4.0830	2.7395	5.1041	2.1212	6.3993	1.0870	2.5178	4.6514	4.9844	3.0773	7.2048	1.8493		6.8216
H14	2.7395	4.0830	2.1212	5.1041	1.0870	6.3993	4.6514	2.5178	3.0773	4.9844	1.8493	7.2048	6.8216

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.325	C1	C2	H7	118.923
C1	C3	C5	124.482	C1	C3	H9	116.542
C2	C1	C3	124.325	C2	C1	H8	118.923
C2	C4	C6	124.482	C2	C4	H10	116.542
C3	C1	H8	116.752	C3	C5	H11	121.672
C3	C5	H14	121.569	C4	C2	H7	116.752
C4	C6	H12	121.672	C4	C6	H13	121.569
C5	C3	H9	118.976	C6	C4	H10	118.976
H11	C5	H14	116.759	H12	C6	H13	116.759

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

using model chemistry: B3PW91/6-311G*

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
1	C	-0.196
2	C	-0.196
3	C	-0.190
4	C	-0.190
5	C	-0.449
6	C	-0.449
7	H	0.200
8	H	0.200
9	H	0.199
10	H	0.199
11	H	0.220
12	H	0.220
13	H	0.215
14	H	0.215

<r²>	256.049
(<r²>)^1/2	16.002

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

using model chemistry: B3PW91/6-311G*

States and conformations

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