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	hartrees
Energy at 0K	-233.362639
Energy at 298.15K	-233.369834
Nuclear repulsion energy	193.786037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3269	3132	0.00
2	A_g	3179	3046	0.00
3	A_g	3168	3036	0.00
4	A_g	3164	3032	0.00
5	A_g	1719	1647	0.00
6	A_g	1651	1582	0.00
7	A_g	1427	1368	0.00
8	A_g	1322	1267	0.00
9	A_g	1311	1256	0.00
10	A_g	1224	1173	0.00
11	A_g	945	905	0.00
12	A_g	447	429	0.00
13	A_g	352	337	0.00
14	A_u	1052	1008	70.29
15	A_u	974	933	18.66
16	A_u	941	901	67.76
17	A_u	714	685	14.66
18	A_u	259	249	1.53
19	A_u	102	97	0.56
20	B_g	1022	979	0.00
21	B_g	947	908	0.00
22	B_g	915	876	0.00
23	B_g	620	594	0.00
24	B_g	232	223	0.00
25	B_u	3269	3132	19.41
26	B_u	3181	3048	33.15
27	B_u	3170	3038	14.89
28	B_u	3165	3033	2.96
29	B_u	1705	1634	35.97
30	B_u	1458	1397	4.97
31	B_u	1321	1266	4.27
32	B_u	1272	1219	1.94
33	B_u	1166	1118	5.27
34	B_u	980	939	3.38
35	B_u	541	519	6.67
36	B_u	148	142	2.23

Atom	x (Å)	y (Å)
C1	-0.001	0.676
C2	0.001	-0.676
C3	1.194	1.490
C4	-1.194	-1.490
C5	1.194	2.834
C6	-1.194	-2.834
H7	0.959	-1.203
H8	-0.959	1.203
H9	2.149	0.958
H10	-2.149	-0.958
H11	2.123	3.401
H12	-2.123	-3.401
H13	-0.263	-3.401
H14	0.263	3.401

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3511	1.4472	2.4728	2.4673	3.7063	2.1103	1.0937	2.1687	2.6979	3.4560	4.5959	4.0852	2.7386
C2	1.3511		2.4728	1.4472	3.7063	2.4673	1.0937	2.1103	2.6979	2.1687	4.5959	3.4560	2.7386	4.0852
C3	1.4472	2.4728		3.8200	1.3431	4.9400	2.7040	2.1729	1.0930	4.1438	2.1246	5.9107	5.1043	2.1257
C4	2.4728	1.4472	3.8200		4.9400	1.3431	2.1729	2.7040	4.1438	1.0930	5.9107	2.1246	2.1257	5.1043
C5	2.4673	3.7063	1.3431	4.9400		6.1500	4.0437	2.7012	2.1046	5.0548	1.0885	7.0626	6.4030	1.0906
C6	3.7063	2.4673	4.9400	1.3431	6.1500		2.7012	4.0437	5.0548	2.1046	7.0626	1.0885	1.0906	6.4030
H7	2.1103	1.0937	2.7040	2.1729	4.0437	2.7012		3.0780	2.4668	3.1179	4.7495	3.7859	2.5151	4.6570
H8	1.0937	2.1103	2.1729	2.7040	2.7012	4.0437	3.0780		3.1179	2.4668	3.7859	4.7495	4.6570	2.5151
H9	2.1687	2.6979	1.0930	4.1438	2.1046	5.0548	2.4668	3.1179		4.7052	2.4437	6.1034	4.9819	3.0865
H10	2.6979	2.1687	4.1438	1.0930	5.0548	2.1046	3.1179	2.4668	4.7052		6.1034	2.4437	3.0865	4.9819
H11	3.4560	4.5959	2.1246	5.9107	1.0885	7.0626	4.7495	3.7859	2.4437	6.1034		8.0192	7.2091	1.8599
H12	4.5959	3.4560	5.9107	2.1246	7.0626	1.0885	3.7859	4.7495	6.1034	2.4437	8.0192		1.8599	7.2091
H13	4.0852	2.7386	5.1043	2.1257	6.4030	1.0906	2.5151	4.6570	4.9819	3.0865	7.2091	1.8599		6.8229
H14	2.7386	4.0852	2.1257	5.1043	1.0906	6.4030	4.6570	2.5151	3.0865	4.9819	1.8599	7.2091	6.8229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.143	C1	C2	H7	118.982
C1	C3	C5	124.270	C1	C3	H9	116.561
C2	C1	C3	124.143	C2	C1	H8	118.982
C2	C4	C6	124.270	C2	C4	H10	116.561
C3	C1	H8	116.875	C3	C5	H11	121.440
C3	C5	H14	121.370	C4	C2	H7	116.875
C4	C6	H12	121.440	C4	C6	H13	121.370
C5	C3	H9	119.170	C6	C4	H10	119.170
H11	C5	H14	117.190	H12	C6	H13	117.190

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	1.153
2	C	1.153
3	C	0.984
4	C	0.984
5	C	0.208
6	C	0.208
7	H	-0.718
8	H	-0.718
9	H	-0.701
10	H	-0.701
11	H	-0.447
12	H	-0.447
13	H	-0.480
14	H	-0.480

	x	y	z
x	11.489	5.085	0.000
y	5.085	23.747	0.000
z	0.000	0.000	7.558

<r²>	256.896
(<r²>)^1/2	16.028

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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