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	hartrees
Energy at 0K	-231.745395
Energy at 298.15K	-231.752907
Nuclear repulsion energy	193.843995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3437	3095	0.00
2	A_g	3356	3022	0.00
3	A_g	3344	3011	0.00
4	A_g	3332	3000	0.00
5	A_g	1875	1688	0.00
6	A_g	1770	1594	0.00
7	A_g	1574	1417	0.00
8	A_g	1465	1319	0.00
9	A_g	1434	1291	0.00
10	A_g	1327	1195	0.00
11	A_g	1031	928	0.00
12	A_g	473	426	0.00
13	A_g	381	343	0.00
14	A_u	1161	1046	55.80
15	A_u	1119	1008	184.42
16	A_u	1081	973	26.62
17	A_u	782	704	19.66
18	A_u	271	244	3.61
19	A_u	103	92	0.33
20	B_g	1144	1030	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	219	197	0.00
25	B_u	3437	3095	69.75
26	B_u	3359	3025	73.06
27	B_u	3346	3013	11.51
28	B_u	3332	3000	22.09
29	B_u	1833	1650	49.84
30	B_u	1609	1449	6.87
31	B_u	1450	1305	4.12
32	B_u	1415	1274	2.28
33	B_u	1243	1119	11.37
34	B_u	1055	950	4.78
35	B_u	590	531	4.62
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	0.954
H10	-2.152	-0.954
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		1.3416	1.4670	2.4794	2.4814	3.7071	2.0944	1.0772	2.1708	2.6969	3.4576	4.5854	4.0861	2.7506
C2	1.3416		2.4794	1.4670	3.7071	2.4814	1.0772	2.0944	2.6969	2.1708	4.5854	3.4576	2.7506	4.0861
C3	1.4670	2.4794		3.8469	1.3380	4.9608	2.7059	2.1735	1.0766	4.1624	2.1079	5.9192	5.1277	2.1137
C4	2.4794	1.4670	3.8469		4.9608	1.3380	2.1735	2.7059	4.1624	1.0766	5.9192	2.1079	2.1137	5.1277
C5	2.4814	3.7071	1.3380	4.9608		6.1644	4.0397	2.7070	2.0879	5.0721	1.0732	7.0661	6.4191	1.0753
C6	3.7071	2.4814	4.9608	1.3380	6.1644		2.7070	4.0397	5.0721	2.0879	7.0661	1.0732	1.0753	6.4191
H7	2.0944	1.0772	2.7059	2.1735	4.0397	2.7070		3.0485	2.4756	3.0990	4.7401	3.7762	2.5341	4.6461
H8	1.0772	2.0944	2.1735	2.7059	2.7070	4.0397	3.0485		3.0990	2.4756	3.7762	4.7401	4.6461	2.5341
H9	2.1708	2.6969	1.0766	4.1624	2.0879	5.0721	2.4756	3.0990		4.7086	2.4260	6.1058	5.0097	3.0577
H10	2.6969	2.1708	4.1624	1.0766	5.0721	2.0879	3.0990	2.4756	4.7086		6.1058	2.4260	3.0577	5.0097
H11	3.4576	4.5854	2.1079	5.9192	1.0732	7.0661	4.7401	3.7762	2.4260	6.1058		8.0102	7.2182	1.8277
H12	4.5854	3.4576	5.9192	2.1079	7.0661	1.0732	3.7762	4.7401	6.1058	2.4260	8.0102		1.8277	7.2182
H13	4.0861	2.7506	5.1277	2.1137	6.4191	1.0753	2.5341	4.6461	5.0097	3.0577	7.2182	1.8277		6.8354
H14	2.7506	4.0861	2.1137	5.1277	1.0753	6.4191	4.6461	2.5341	3.0577	5.0097	1.8277	7.2182	6.8354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.897	C1	C2	H7	119.565
C1	C3	C5	124.356	C1	C3	H9	116.337
C2	C1	C3	123.897	C2	C1	H8	119.565
C2	C4	C6	124.356	C2	C4	H10	116.337
C3	C1	H8	116.537	C3	C5	H11	121.514
C3	C5	H14	121.916	C4	C2	H7	116.537
C4	C6	H12	121.514	C4	C6	H13	121.916
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/SDD

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	-0.047
4	C	-0.047
5	C	-0.529
6	C	-0.529
7	H	0.191
8	H	0.191
9	H	0.186
10	H	0.186
11	H	0.193
12	H	0.193
13	H	0.181
14	H	0.181

	x	y	z
x	8.179	3.651	0.000
y	3.651	21.953	0.000
z	0.000	0.000	3.852

<r²>	258.314
(<r²>)^1/2	16.072

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

using model chemistry: HF/SDD

States and conformations

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