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	hartrees
Energy at 0K	-233.343638
Energy at 298.15K	-233.350781
Nuclear repulsion energy	194.194430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3282	3122	0.00
2	A_g	3189	3034	0.00
3	A_g	3180	3026	0.00
4	A_g	3174	3020	0.00
5	A_g	1736	1652	0.00
6	A_g	1672	1591	0.00
7	A_g	1448	1378	0.00
8	A_g	1338	1273	0.00
9	A_g	1325	1261	0.00
10	A_g	1235	1175	0.00
11	A_g	953	907	0.00
12	A_g	448	426	0.00
13	A_g	350	333	0.00
14	A_u	1067	1016	60.05
15	A_u	978	931	7.93
16	A_u	933	887	79.96
17	A_u	716	681	9.70
18	A_u	258	245	1.49
19	A_u	100	96	0.32
20	B_g	1035	985	0.00
21	B_g	937	891	0.00
22	B_g	904	860	0.00
23	B_g	620	590	0.00
24	B_g	225	214	0.00
25	B_u	3282	3122	22.39
26	B_u	3189	3034	14.14
27	B_u	3184	3029	47.40
28	B_u	3173	3019	0.27
29	B_u	1726	1643	18.25
30	B_u	1479	1408	3.56
31	B_u	1337	1272	4.09
32	B_u	1288	1225	2.27
33	B_u	1176	1119	6.07
34	B_u	988	940	3.95
35	B_u	541	515	5.46
36	B_u	147	140	2.04

Atom	x (Å)	y (Å)
C1	0.000	0.674
C2	0.000	-0.674
C3	1.197	1.486
C4	-1.197	-1.486
C5	1.200	2.826
C6	-1.200	-2.826
H7	0.952	-1.202
H8	-0.952	1.202
H9	2.146	0.953
H10	-2.146	-0.953
H11	2.123	3.392
H12	-2.123	-3.392
H13	-0.274	-3.393
H14	0.274	3.393

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3481	1.4463	2.4696	2.4637	3.6998	2.1043	1.0892	2.1637	2.6927	3.4494	4.5875	4.0767	2.7332
C2	1.3481		2.4696	1.4463	3.6998	2.4637	1.0892	2.1043	2.6927	2.1637	4.5875	3.4494	2.7332	4.0767
C3	1.4463	2.4696		3.8163	1.3395	4.9334	2.6999	2.1676	1.0888	4.1377	2.1194	5.9012	5.0967	2.1184
C4	2.4696	1.4463	3.8163		4.9334	1.3395	2.1676	2.6999	4.1377	1.0888	5.9012	2.1194	2.1184	5.0967
C5	2.4637	3.6998	1.3395	4.9334		6.1400	4.0358	2.6959	2.0982	5.0469	1.0834	7.0506	6.3916	1.0857
C6	3.6998	2.4637	4.9334	1.3395	6.1400		2.6959	4.0358	5.0469	2.0982	7.0506	1.0834	1.0857	6.3916
H7	2.1043	1.0892	2.6999	2.1676	4.0358	2.6959		3.0678	2.4636	3.1081	4.7417	3.7757	2.5111	4.6456
H8	1.0892	2.1043	2.1676	2.6999	2.6959	4.0358	3.0678		3.1081	2.4636	3.7757	4.7417	4.6456	2.5111
H9	2.1637	2.6927	1.0888	4.1377	2.0982	5.0469	2.4636	3.1081		4.6954	2.4397	6.0915	4.9746	3.0754
H10	2.6927	2.1637	4.1377	1.0888	5.0469	2.0982	3.1081	2.4636	4.6954		6.0915	2.4397	3.0754	4.9746
H11	3.4494	4.5875	2.1194	5.9012	1.0834	7.0506	4.7417	3.7757	2.4397	6.0915		8.0043	7.1970	1.8490
H12	4.5875	3.4494	5.9012	2.1194	7.0506	1.0834	3.7757	4.7417	6.0915	2.4397	8.0043		1.8490	7.1970
H13	4.0767	2.7332	5.0967	2.1184	6.3916	1.0857	2.5111	4.6456	4.9746	3.0754	7.1970	1.8490		6.8091
H14	2.7332	4.0767	2.1184	5.0967	1.0857	6.3916	4.6456	2.5111	3.0754	4.9746	1.8490	7.1970	6.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.174	C1	C2	H7	119.021
C1	C3	C5	124.315	C1	C3	H9	116.486
C2	C1	C3	124.174	C2	C1	H8	119.021
C2	C4	C6	124.315	C2	C4	H10	116.486
C3	C1	H8	116.805	C3	C5	H11	121.676
C3	C5	H14	121.379	C4	C2	H7	116.805
C4	C6	H12	121.676	C4	C6	H13	121.379
C5	C3	H9	119.199	C6	C4	H10	119.199
H11	C5	H14	116.945	H12	C6	H13	116.945

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

using model chemistry: mPW1PW91/6-31G**

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	-0.114
2	C	-0.114
3	C	-0.072
4	C	-0.072
5	C	-0.313
6	C	-0.313
7	H	0.118
8	H	0.118
9	H	0.121
10	H	0.121
11	H	0.133
12	H	0.133
13	H	0.128
14	H	0.128

<r²>	255.394
(<r²>)^1/2	15.981

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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