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	hartrees
Energy at 0K	-233.305022
Energy at 298.15K	-233.312110
Nuclear repulsion energy	193.827108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3262	3120	0.00
2	A_g	3175	3038	0.00
3	A_g	3164	3027	0.00
4	A_g	3157	3020	0.00
5	A_g	1721	1646	0.00
6	A_g	1662	1590	0.00
7	A_g	1451	1388	0.00
8	A_g	1340	1282	0.00
9	A_g	1325	1268	0.00
10	A_g	1234	1181	0.00
11	A_g	952	911	0.00
12	A_g	445	426	0.00
13	A_g	348	333	0.00
14	A_u	1062	1016	60.43
15	A_u	971	929	5.80
16	A_u	921	881	84.58
17	A_u	710	680	9.62
18	A_u	254	243	1.52
19	A_u	99	95	0.33
20	B_g	1028	984	0.00
21	B_g	925	885	0.00
22	B_g	896	858	0.00
23	B_g	615	588	0.00
24	B_g	225	215	0.00
25	B_u	3262	3120	27.49
26	B_u	3175	3037	11.58
27	B_u	3169	3031	59.95
28	B_u	3156	3020	0.05
29	B_u	1715	1641	17.55
30	B_u	1483	1419	3.01
31	B_u	1337	1279	3.81
32	B_u	1291	1235	2.40
33	B_u	1174	1123	6.05
34	B_u	987	944	3.84
35	B_u	539	516	5.54
36	B_u	146	139	1.96

Atom	x (Å)	y (Å)
C1	0.000	0.676
C2	0.000	-0.676
C3	1.196	1.490
C4	-1.196	-1.490
C5	1.200	2.833
C6	-1.200	-2.833
H7	0.955	-1.205
H8	-0.955	1.205
H9	2.147	0.956
H10	-2.147	-0.956
H11	2.125	3.401
H12	-2.125	-3.401
H13	-0.274	-3.404
H14	0.274	3.404

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3517	1.4473	2.4745	2.4682	3.7080	2.1088	1.0913	2.1655	2.6969	3.4562	4.5978	4.0893	2.7422
C2	1.3517		2.4745	1.4473	3.7080	2.4682	1.0913	2.1088	2.6969	2.1655	4.5978	3.4562	2.7422	4.0893
C3	1.4473	2.4745		3.8221	1.3423	4.9427	2.7057	2.1698	1.0907	4.1429	2.1249	5.9128	5.1107	2.1245
C4	2.4745	1.4473	3.8221		4.9427	1.3423	2.1698	2.7057	4.1429	1.0907	5.9128	2.1249	2.1245	5.1107
C5	2.4682	3.7080	1.3423	4.9427		6.1528	4.0446	2.7007	2.1020	5.0556	1.0860	7.0655	6.4088	1.0881
C6	3.7080	2.4682	4.9427	1.3423	6.1528		2.7007	4.0446	5.0556	2.1020	7.0655	1.0860	1.0881	6.4088
H7	2.1088	1.0913	2.7057	2.1698	4.0446	2.7007		3.0740	2.4679	3.1118	4.7523	3.7831	2.5197	4.6588
H8	1.0913	2.1088	2.1698	2.7057	2.7007	4.0446	3.0740		3.1118	2.4679	3.7831	4.7523	4.6588	2.5197
H9	2.1655	2.6969	1.0907	4.1429	2.1020	5.0556	2.4679	3.1118		4.7009	2.4454	6.1025	4.9876	3.0825
H10	2.6969	2.1655	4.1429	1.0907	5.0556	2.1020	3.1118	2.4679	4.7009		6.1025	2.4454	3.0825	4.9876
H11	3.4562	4.5978	2.1249	5.9128	1.0860	7.0655	4.7523	3.7831	2.4454	6.1025		8.0215	7.2163	1.8509
H12	4.5978	3.4562	5.9128	2.1249	7.0655	1.0860	3.7831	4.7523	6.1025	2.4454	8.0215		1.8509	7.2163
H13	4.0893	2.7422	5.1107	2.1245	6.4088	1.0881	2.5197	4.6588	4.9876	3.0825	7.2163	1.8509		6.8306
H14	2.7422	4.0893	2.1245	5.1107	1.0881	6.4088	4.6588	2.5197	3.0825	4.9876	1.8509	7.2163	6.8306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.245	C1	C2	H7	118.983
C1	C3	C5	124.412	C1	C3	H9	116.423
C2	C1	C3	124.245	C2	C1	H8	118.983
C2	C4	C6	124.412	C2	C4	H10	116.423
C3	C1	H8	116.771	C3	C5	H11	121.746
C3	C5	H14	121.529	C4	C2	H7	116.771
C4	C6	H12	121.746	C4	C6	H13	121.529
C5	C3	H9	119.165	C6	C4	H10	119.165
H11	C5	H14	116.725	H12	C6	H13	116.725

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.153	-0.152
2	C	-0.153	-0.189
3	C	-0.094	-0.046
4	C	-0.094	-0.022
5	C	-0.403	-0.419
6	C	-0.403	-0.429
7	H	0.155	0.162
8	H	0.155	0.155
9	H	0.158	0.124
10	H	0.158	0.118
11	H	0.170	0.171
12	H	0.170	0.173
13	H	0.166	0.177
14	H	0.166	0.175

<r²>	256.359
(<r²>)^1/2	16.011

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

using model chemistry: B3PW91/6-31G*

States and conformations

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