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	hartrees
Energy at 0K	-231.744666
Energy at 298.15K	-231.752177
Nuclear repulsion energy	193.816879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3438	3094	0.00
2	A_g	3358	3022	0.00
3	A_g	3346	3011	0.00
4	A_g	3333	2999	0.00
5	A_g	1875	1688	0.00
6	A_g	1770	1593	0.00
7	A_g	1574	1416	0.00
8	A_g	1465	1318	0.00
9	A_g	1434	1291	0.00
10	A_g	1327	1194	0.00
11	A_g	1031	928	0.00
12	A_g	474	426	0.00
13	A_g	381	343	0.00
14	A_u	1162	1045	55.58
15	A_u	1120	1007	184.33
16	A_u	1081	973	26.99
17	A_u	782	704	19.69
18	A_u	271	244	3.60
19	A_u	102	92	0.33
20	B_g	1144	1029	0.00
21	B_g	1102	992	0.00
22	B_g	1027	925	0.00
23	B_g	679	611	0.00
24	B_g	218	196	0.00
25	B_u	3438	3094	71.11
26	B_u	3361	3025	74.70
27	B_u	3348	3013	11.00
28	B_u	3333	2999	23.08
29	B_u	1833	1650	49.80
30	B_u	1609	1448	6.76
31	B_u	1450	1305	4.11
32	B_u	1416	1274	2.35
33	B_u	1243	1118	11.26
34	B_u	1055	950	4.76
35	B_u	590	531	4.61
36	B_u	161	145	1.98

Atom	x (Å)	y (Å)
C1	0.000	0.671
C2	0.000	-0.671
C3	1.218	1.489
C4	-1.218	-1.489
C5	1.228	2.827
C6	-1.228	-2.827
H7	0.937	-1.202
H8	-0.937	1.202
H9	2.152	0.955
H10	-2.152	-0.955
H11	2.148	3.381
H12	-2.148	-3.381
H13	-0.320	-3.403
H14	0.320	3.403

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3420	1.4671	2.4798	2.4817	3.7078	2.0945	1.0771	2.1710	2.6974	3.4581	4.5862	4.0866	2.7508
C2	1.3420		2.4798	1.4671	3.7078	2.4817	1.0771	2.0945	2.6974	2.1710	4.5862	3.4581	2.7508	4.0866
C3	1.4671	2.4798		3.8474	1.3383	4.9615	2.7061	2.1737	1.0765	4.1631	2.1082	5.9201	5.1283	2.1140
C4	2.4798	1.4671	3.8474		4.9615	1.3383	2.1737	2.7061	4.1631	1.0765	5.9201	2.1082	2.1140	5.1283
C5	2.4817	3.7078	1.3383	4.9615		6.1654	4.0403	2.7073	2.0881	5.0729	1.0733	7.0672	6.4200	1.0753
C6	3.7078	2.4817	4.9615	1.3383	6.1654		2.7073	4.0403	5.0729	2.0881	7.0672	1.0733	1.0753	6.4200
H7	2.0945	1.0771	2.7061	2.1737	4.0403	2.7073		3.0485	2.4760	3.0992	4.7408	3.7766	2.5345	4.6465
H8	1.0771	2.0945	2.1737	2.7061	2.7073	4.0403	3.0485		3.0992	2.4760	3.7766	4.7408	4.6465	2.5345
H9	2.1710	2.6974	1.0765	4.1631	2.0881	5.0729	2.4760	3.0992		4.7093	2.4264	6.1067	5.0104	3.0580
H10	2.6974	2.1710	4.1631	1.0765	5.0729	2.0881	3.0992	2.4760	4.7093		6.1067	2.4264	3.0580	5.0104
H11	3.4581	4.5862	2.1082	5.9201	1.0733	7.0672	4.7408	3.7766	2.4264	6.1067		8.0114	7.2192	1.8278
H12	4.5862	3.4581	5.9201	2.1082	7.0672	1.0733	3.7766	4.7408	6.1067	2.4264	8.0114		1.8278	7.2192
H13	4.0866	2.7508	5.1283	2.1140	6.4200	1.0753	2.5345	4.6465	5.0104	3.0580	7.2192	1.8278		6.8362
H14	2.7508	4.0866	2.1140	5.1283	1.0753	6.4200	4.6465	2.5345	3.0580	5.0104	1.8278	7.2192	6.8362

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.899	C1	C2	H7	119.554
C1	C3	C5	124.348	C1	C3	H9	116.344
C2	C1	C3	123.899	C2	C1	H8	119.554
C2	C4	C6	124.348	C2	C4	H10	116.344
C3	C1	H8	116.547	C3	C5	H11	121.515
C3	C5	H14	121.915	C4	C2	H7	116.547
C4	C6	H12	121.515	C4	C6	H13	121.915
C5	C3	H9	119.307	C6	C4	H10	119.307
H11	C5	H14	116.570	H12	C6	H13	116.570

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

using model chemistry: HF/LANL2DZ

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	-0.176
2	C	-0.176
3	C	-0.054
4	C	-0.054
5	C	-0.517
6	C	-0.517
7	H	0.190
8	H	0.190
9	H	0.185
10	H	0.185
11	H	0.191
12	H	0.191
13	H	0.180
14	H	0.180

	x	y	z
x	8.184	3.653	0.000
y	3.653	21.966	0.000
z	0.000	0.000	3.801

<r²>	258.393
(<r²>)^1/2	16.075

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

using model chemistry: HF/LANL2DZ

States and conformations

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