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	hartrees
Energy at 0K	-233.332837
Energy at 298.15K	-233.339864
HF Energy	-233.332837
Nuclear repulsion energy	193.829450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3127	0.00
2	A_g	3087	3040	0.00
3	A_g	3078	3031	0.00
4	A_g	3069	3022	0.00
5	A_g	1635	1610	0.00
6	A_g	1590	1566	0.00
7	A_g	1407	1385	0.00
8	A_g	1304	1284	0.00
9	A_g	1286	1266	0.00
10	A_g	1199	1181	0.00
11	A_g	931	916	0.00
12	A_g	440	433	0.00
13	A_g	347	342	0.00
14	A_u	1027	1011	66.92
15	A_u	934	919	9.21
16	A_u	889	876	69.07
17	A_u	688	678	13.08
18	A_u	245	242	1.32
19	A_u	94	92	0.53
20	B_g	992	977	0.00
21	B_g	896	883	0.00
22	B_g	873	860	0.00
23	B_g	598	589	0.00
24	B_g	222	219	0.00
25	B_u	3175	3127	28.02
26	B_u	3087	3040	11.03
27	B_u	3084	3037	61.38
28	B_u	3069	3022	0.13
29	B_u	1637	1612	33.60
30	B_u	1441	1419	2.48
31	B_u	1298	1278	4.36
32	B_u	1261	1241	2.10
33	B_u	1144	1126	4.73
34	B_u	965	950	2.76
35	B_u	536	528	7.23
36	B_u	143	141	1.83

Atom	x (Å)	y (Å)
C1	-0.002	0.678
C2	0.002	-0.678
C3	1.186	1.495
C4	-1.186	-1.495
C5	1.186	2.840
C6	-1.186	-2.840
H7	0.960	-1.201
H8	-0.960	1.201
H9	2.139	0.965
H10	-2.139	-0.965
H11	2.110	3.410
H12	-2.110	-3.410
H13	-0.257	-3.406
H14	0.257	3.406

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3553	1.4424	2.4743	2.4679	3.7120	2.1102	1.0910	2.1606	2.6952	3.4535	4.5990	4.0912	2.7402
C2	1.3553		2.4743	1.4424	3.7120	2.4679	1.0910	2.1102	2.6952	2.1606	4.5990	3.4535	2.7402	4.0912
C3	1.4424	2.4743		3.8168	1.3456	4.9421	2.7050	2.1661	1.0905	4.1363	2.1262	5.9096	5.1086	2.1247
C4	2.4743	1.4424	3.8168		4.9421	1.3456	2.1661	2.7050	4.1363	1.0905	5.9096	2.1262	2.1247	5.1086
C5	2.4679	3.7120	1.3456	4.9421		6.1565	4.0474	2.7008	2.1040	5.0536	1.0852	7.0663	6.4106	1.0876
C6	3.7120	2.4679	4.9421	1.3456	6.1565		2.7008	4.0474	5.0536	2.1040	7.0663	1.0852	1.0876	6.4106
H7	2.1102	1.0910	2.7050	2.1661	4.0474	2.7008		3.0740	2.4657	3.1079	4.7518	3.7821	2.5183	4.6595
H8	1.0910	2.1102	2.1661	2.7050	2.7008	4.0474	3.0740		3.1079	2.4657	3.7821	4.7518	4.6595	2.5183
H9	2.1606	2.6952	1.0905	4.1363	2.1040	5.0536	2.4657	3.1079		4.6934	2.4453	6.0987	4.9841	3.0824
H10	2.6952	2.1606	4.1363	1.0905	5.0536	2.1040	3.1079	2.4657	4.6934		6.0987	2.4453	3.0824	4.9841
H11	3.4535	4.5990	2.1262	5.9096	1.0852	7.0663	4.7518	3.7821	2.4453	6.0987		8.0199	7.2148	1.8532
H12	4.5990	3.4535	5.9096	2.1262	7.0663	1.0852	3.7821	4.7518	6.0987	2.4453	8.0199		1.8532	7.2148
H13	4.0912	2.7402	5.1086	2.1247	6.4106	1.0876	2.5183	4.6595	4.9841	3.0824	7.2148	1.8532		6.8305
H14	2.7402	4.0912	2.1247	5.1086	1.0876	6.4106	4.6595	2.5183	3.0824	4.9841	1.8532	7.2148	6.8305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.326	C1	C2	H7	118.830
C1	C3	C5	124.512	C1	C3	H9	116.396
C2	C1	C3	124.326	C2	C1	H8	118.830
C2	C4	C6	124.512	C2	C4	H10	116.396
C3	C1	H8	116.844	C3	C5	H11	121.645
C3	C5	H14	121.303	C4	C2	H7	116.844
C4	C6	H12	121.645	C4	C6	H13	121.303
C5	C3	H9	119.092	C6	C4	H10	119.092
H11	C5	H14	117.053	H12	C6	H13	117.053

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

using model chemistry: B97D3/aug-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	0.160
2	C	0.160
3	C	0.063
4	C	0.063
5	C	-0.811
6	C	-0.811
7	H	0.042
8	H	0.042
9	H	0.182
10	H	0.182
11	H	0.244
12	H	0.244
13	H	0.119
14	H	0.119

	x	y	z
x	12.180	5.620	0.000
y	5.620	24.827	0.000
z	0.000	0.000	7.729

<r²>	257.280
(<r²>)^1/2	16.040

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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