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	hartrees
Energy at 0K	-233.389274
Energy at 298.15K	-233.396429
Nuclear repulsion energy	194.613011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3110	0.00
2	A_g	3145	3024	0.00
3	A_g	3139	3018	0.00
4	A_g	3131	3011	0.00
5	A_g	1698	1633	0.00
6	A_g	1641	1578	0.00
7	A_g	1431	1376	0.00
8	A_g	1325	1274	0.00
9	A_g	1312	1262	0.00
10	A_g	1221	1174	0.00
11	A_g	945	908	0.00
12	A_g	445	428	0.00
13	A_g	348	335	0.00
14	A_u	1056	1015	67.30
15	A_u	970	933	15.52
16	A_u	930	894	70.82
17	A_u	713	686	12.74
18	A_u	256	246	1.56
19	A_u	100	96	0.45
20	B_g	1025	986	0.00
21	B_g	936	901	0.00
22	B_g	907	872	0.00
23	B_g	617	593	0.00
24	B_g	225	216	0.00
25	B_u	3235	3110	19.63
26	B_u	3146	3025	24.09
27	B_u	3143	3023	29.50
28	B_u	3131	3011	0.66
29	B_u	1691	1626	28.08
30	B_u	1462	1406	4.85
31	B_u	1322	1271	4.18
32	B_u	1277	1228	1.72
33	B_u	1161	1117	6.23
34	B_u	980	942	3.18
35	B_u	539	518	6.32
36	B_u	146	141	2.13

Atom	x (Å)	y (Å)
C1	0.000	0.672
C2	0.000	-0.672
C3	1.193	1.484
C4	-1.193	-1.484
C5	1.197	2.820
C6	-1.197	-2.820
H7	0.952	-1.199
H8	-0.952	1.199
H9	2.141	0.952
H10	-2.141	-0.952
H11	2.120	3.384
H12	-2.120	-3.384
H13	-0.272	-3.387
H14	0.272	3.387

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3448	1.4426	2.4642	2.4586	3.6918	2.0994	1.0878	2.1594	2.6877	3.4421	4.5771	4.0685	2.7282
C2	1.3448		2.4642	1.4426	3.6918	2.4586	1.0878	2.0994	2.6877	2.1594	4.5771	3.4421	2.7282	4.0685
C3	1.4426	2.4642		3.8076	1.3362	4.9227	2.6935	2.1634	1.0874	4.1290	2.1144	5.8883	5.0864	2.1139
C4	2.4642	1.4426	3.8076		4.9227	1.3362	2.1634	2.6935	4.1290	1.0874	5.8883	2.1144	2.1139	5.0864
C5	2.4586	3.6918	1.3362	4.9227		6.1270	4.0263	2.6916	2.0931	5.0370	1.0821	7.0351	6.3785	1.0844
C6	3.6918	2.4586	4.9227	1.3362	6.1270		2.6916	4.0263	5.0370	2.0931	7.0351	1.0821	1.0844	6.3785
H7	2.0994	1.0878	2.6935	2.1634	4.0263	2.6916		3.0615	2.4579	3.1029	4.7294	3.7700	2.5074	4.6359
H8	1.0878	2.0994	2.1634	2.6935	2.6916	4.0263	3.0615		3.1029	2.4579	3.7700	4.7294	4.6359	2.5074
H9	2.1594	2.6877	1.0874	4.1290	2.0931	5.0370	2.4579	3.1029		4.6867	2.4320	6.0796	4.9652	3.0694
H10	2.6877	2.1594	4.1290	1.0874	5.0370	2.0931	3.1029	2.4579	4.6867		6.0796	2.4320	3.0694	4.9652
H11	3.4421	4.5771	2.1144	5.8883	1.0821	7.0351	4.7294	3.7700	2.4320	6.0796		7.9867	7.1813	1.8479
H12	4.5771	3.4421	5.8883	2.1144	7.0351	1.0821	3.7700	4.7294	6.0796	2.4320	7.9867		1.8479	7.1813
H13	4.0685	2.7282	5.0864	2.1139	6.3785	1.0844	2.5074	4.6359	4.9652	3.0694	7.1813	1.8479		6.7959
H14	2.7282	4.0685	2.1139	5.0864	1.0844	6.3785	4.6359	2.5074	3.0694	4.9652	1.8479	7.1813	6.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.234	C1	C2	H7	118.943
C1	C3	C5	124.407	C1	C3	H9	116.492
C2	C1	C3	124.234	C2	C1	H8	118.943
C2	C4	C6	124.407	C2	C4	H10	116.492
C3	C1	H8	116.823	C3	C5	H11	121.586
C3	C5	H14	121.347	C4	C2	H7	116.823
C4	C6	H12	121.586	C4	C6	H13	121.347
C5	C3	H9	119.101	C6	C4	H10	119.101
H11	C5	H14	117.067	H12	C6	H13	117.067

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.064
4	C	-0.064
5	C	-0.273
6	C	-0.273
7	H	0.098
8	H	0.098
9	H	0.108
10	H	0.108
11	H	0.113
12	H	0.113
13	H	0.106
14	H	0.106

<r²>	254.894
(<r²>)^1/2	15.965

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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