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	hartrees
Energy at 0K	-232.121909
Energy at 298.15K	-232.129119
Nuclear repulsion energy	193.717251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	3121	0.00
2	A_g	3160	3040	0.00
3	A_g	3152	3033	0.00
4	A_g	3141	3021	0.00
5	A_g	1690	1626	0.00
6	A_g	1653	1590	0.00
7	A_g	1487	1431	0.00
8	A_g	1379	1326	0.00
9	A_g	1351	1300	0.00
10	A_g	1240	1192	0.00
11	A_g	973	936	0.00
12	A_g	456	438	0.00
13	A_g	364	350	0.00
14	A_u	1069	1028	75.02
15	A_u	984	947	29.83
16	A_u	949	913	84.11
17	A_u	717	690	13.92
18	A_u	253	244	2.17
19	A_u	100	96	0.45
20	B_g	1040	1000	0.00
21	B_g	958	921	0.00
22	B_g	915	880	0.00
23	B_g	619	596	0.00
24	B_g	223	215	0.00
25	B_u	3244	3121	27.60
26	B_u	3161	3041	31.89
27	B_u	3159	3039	20.91
28	B_u	3142	3023	0.46
29	B_u	1693	1629	14.56
30	B_u	1518	1461	3.69
31	B_u	1368	1316	3.35
32	B_u	1337	1286	0.85
33	B_u	1172	1128	9.50
34	B_u	999	961	2.88
35	B_u	567	545	4.67
36	B_u	152	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	1.206	2.832
C6	-1.206	-2.832
H7	0.950	-1.207
H8	-0.950	1.207
H9	2.149	0.953
H10	-2.149	-0.953
H11	2.128	3.402
H12	-2.128	-3.402
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		1.3505	1.4533	2.4777	2.4713	3.7091	2.1087	1.0892	2.1669	2.6960	3.4589	4.5993	4.0867	2.7409
C2	1.3505		2.4777	1.4533	3.7091	2.4713	1.0892	2.1087	2.6960	2.1669	4.5993	3.4589	2.7409	4.0867
C3	1.4533	2.4777		3.8312	1.3416	4.9489	2.7097	2.1719	1.0887	4.1480	2.1235	5.9191	5.1126	2.1218
C4	2.4777	1.4533	3.8312		4.9489	1.3416	2.1719	2.7097	4.1480	1.0887	5.9191	2.1235	2.1218	5.1126
C5	2.4713	3.7091	1.3416	4.9489		6.1568	4.0476	2.7002	2.1033	5.0578	1.0839	7.0700	6.4090	1.0862
C6	3.7091	2.4713	4.9489	1.3416	6.1568		2.7002	4.0476	5.0578	2.1033	7.0700	1.0839	1.0862	6.4090
H7	2.1087	1.0892	2.7097	2.1719	4.0476	2.7002		3.0727	2.4700	3.1100	4.7574	3.7808	2.5164	4.6573
H8	1.0892	2.1087	2.1719	2.7097	2.7002	4.0476	3.0727		3.1100	2.4700	3.7808	4.7574	4.6573	2.5164
H9	2.1669	2.6960	1.0887	4.1480	2.1033	5.0578	2.4700	3.1100		4.7015	2.4499	6.1038	4.9864	3.0806
H10	2.6960	2.1669	4.1480	1.0887	5.0578	2.1033	3.1100	2.4700	4.7015		6.1038	2.4499	3.0806	4.9864
H11	3.4589	4.5993	2.1235	5.9191	1.0839	7.0700	4.7574	3.7808	2.4499	6.1038		8.0257	7.2178	1.8471
H12	4.5993	3.4589	5.9191	2.1235	7.0700	1.0839	3.7808	4.7574	6.1038	2.4499	8.0257		1.8471	7.2178
H13	4.0867	2.7409	5.1126	2.1218	6.4090	1.0862	2.5164	4.6573	4.9864	3.0806	7.2178	1.8471		6.8267
H14	2.7409	4.0867	2.1218	5.1126	1.0862	6.4090	4.6573	2.5164	3.0806	4.9864	1.8471	7.2178	6.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.142	C1	C2	H7	119.229
C1	C3	C5	124.265	C1	C3	H9	116.224
C2	C1	C3	124.142	C2	C1	H8	119.229
C2	C4	C6	124.265	C2	C4	H10	116.224
C3	C1	H8	116.628	C3	C5	H11	121.845
C3	C5	H14	121.487	C4	C2	H7	116.628
C4	C6	H12	121.845	C4	C6	H13	121.487
C5	C3	H9	119.511	C6	C4	H10	119.511
H11	C5	H14	116.668	H12	C6	H13	116.668

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
1	C	-0.182
2	C	-0.182
3	C	-0.187
4	C	-0.187
5	C	-0.374
6	C	-0.374
7	H	0.183
8	H	0.183
9	H	0.186
10	H	0.186
11	H	0.189
12	H	0.189
13	H	0.185
14	H	0.185

	x	y	z
x	9.231	4.374	0.000
y	4.374	20.611	0.000
z	0.000	0.000	2.438

<r²>	257.010
(<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)