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	hartrees
Energy at 0K	-231.888879
Energy at 298.15K	-231.896367
Nuclear repulsion energy	195.333925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3365	3057	0.00
2	A_g	3295	2994	0.00
3	A_g	3287	2987	0.00
4	A_g	3279	2979	0.00
5	A_g	1865	1695	0.00
6	A_g	1769	1607	0.00
7	A_g	1549	1407	0.00
8	A_g	1441	1309	0.00
9	A_g	1420	1290	0.00
10	A_g	1300	1181	0.00
11	A_g	1011	918	0.00
12	A_g	468	426	0.00
13	A_g	377	342	0.00
14	A_u	1149	1044	67.61
15	A_u	1084	985	51.27
16	A_u	1055	959	63.31
17	A_u	777	706	16.92
18	A_u	271	246	2.06
19	A_u	100	91	0.50
20	B_g	1126	1023	0.00
21	B_g	1063	966	0.00
22	B_g	1006	914	0.00
23	B_g	670	609	0.00
24	B_g	219	199	0.00
25	B_u	3365	3058	29.25
26	B_u	3299	2997	33.02
27	B_u	3288	2987	11.51
28	B_u	3277	2978	7.87
29	B_u	1827	1660	50.15
30	B_u	1582	1437	3.62
31	B_u	1429	1298	3.56
32	B_u	1383	1257	4.77
33	B_u	1215	1104	6.57
34	B_u	1035	941	1.25
35	B_u	579	526	6.33
36	B_u	159	144	2.99

Atom	x (Å)	y (Å)
C1	-0.003	0.663
C2	0.003	-0.663
C3	1.206	1.482
C4	-1.206	-1.482
C5	1.206	2.803
C6	-1.206	-2.803
H7	0.942	-1.189
H8	-0.942	1.189
H9	2.144	0.954
H10	-2.144	-0.954
H11	2.121	3.363
H12	-2.121	-3.363
H13	-0.291	-3.367
H14	0.291	3.367

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3255	1.4604	2.4596	2.4580	3.6688	2.0788	1.0770	2.1662	2.6831	3.4357	4.5495	4.0403	2.7204
C2	1.3255		2.4596	1.4604	3.6688	2.4580	1.0770	2.0788	2.6831	2.1662	4.5495	3.4357	2.7204	4.0403
C3	1.4604	2.4596		3.8220	1.3208	4.9176	2.6841	2.1685	1.0765	4.1423	2.0918	5.8780	5.0754	2.0953
C4	2.4596	1.4604	3.8220		4.9176	1.3208	2.1685	2.6841	4.1423	1.0765	5.8780	2.0918	2.0953	5.0754
C5	2.4580	3.6688	1.3208	4.9176		6.1030	4.0006	2.6874	2.0734	5.0337	1.0731	7.0068	6.3494	1.0750
C6	3.6688	2.4580	4.9176	1.3208	6.1030		2.6874	4.0006	5.0337	2.0734	7.0068	1.0731	1.0750	6.3494
H7	2.0788	1.0770	2.6841	2.1685	4.0006	2.6874		3.0341	2.4566	3.0953	4.7023	3.7569	2.5034	4.6024
H8	1.0770	2.0788	2.1685	2.6841	2.6874	4.0006	3.0341		3.0953	2.4566	3.7569	4.7023	4.6024	2.5034
H9	2.1662	2.6831	1.0765	4.1423	2.0734	5.0337	2.4566	3.0953		4.6932	2.4095	6.0688	4.9601	3.0426
H10	2.6831	2.1662	4.1423	1.0765	5.0337	2.0734	3.0953	2.4566	4.6932		6.0688	2.4095	3.0426	4.9601
H11	3.4357	4.5495	2.0918	5.8780	1.0731	7.0068	4.7023	3.7569	2.4095	6.0688		7.9528	7.1498	1.8302
H12	4.5495	3.4357	5.8780	2.0918	7.0068	1.0731	3.7569	4.7023	6.0688	2.4095	7.9528		1.8302	7.1498
H13	4.0403	2.7204	5.0754	2.0953	6.3494	1.0750	2.5034	4.6024	4.9601	3.0426	7.1498	1.8302		6.7597
H14	2.7204	4.0403	2.0953	5.0754	1.0750	6.3494	4.6024	2.5034	3.0426	4.9601	1.8302	7.1498	6.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.914	C1	C2	H7	119.462
C1	C3	C5	124.138	C1	C3	H9	116.465
C2	C1	C3	123.914	C2	C1	H8	119.462
C2	C4	C6	124.138	C2	C4	H10	116.465
C3	C1	H8	116.624	C3	C5	H11	121.472
C3	C5	H14	121.660	C4	C2	H7	116.624
C4	C6	H12	121.472	C4	C6	H13	121.660
C5	C3	H9	119.397	C6	C4	H10	119.397
H11	C5	H14	116.868	H12	C6	H13	116.868

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.087
2	C	0.087
3	C	-0.101
4	C	-0.101
5	C	-0.432
6	C	-0.432
7	H	0.100
8	H	0.100
9	H	0.104
10	H	0.104
11	H	0.128
12	H	0.128
13	H	0.114
14	H	0.114

	x	y	z
x	10.101	3.960	0.000
y	3.960	22.034	0.000
z	0.000	0.000	7.425

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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