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	hartrees
Energy at 0K	-233.490299
Energy at 298.15K	-233.497487
HF Energy	-233.490299
Nuclear repulsion energy	194.454469

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3116	0.00
2	A_g	3138	3033	0.00
3	A_g	3131	3027	0.00
4	A_g	3122	3018	0.00
5	A_g	1689	1633	0.00
6	A_g	1637	1582	0.00
7	A_g	1440	1392	0.00
8	A_g	1335	1291	0.00
9	A_g	1318	1275	0.00
10	A_g	1222	1181	0.00
11	A_g	950	919	0.00
12	A_g	447	432	0.00
13	A_g	353	341	0.00
14	A_u	1058	1023	64.34
15	A_u	974	941	14.49
16	A_u	933	902	69.71
17	A_u	714	690	12.20
18	A_u	257	249	1.48
19	A_u	100	97	0.39
20	B_g	1028	993	0.00
21	B_g	940	908	0.00
22	B_g	911	880	0.00
23	B_g	621	600	0.00
24	B_g	227	220	0.00
25	B_u	3223	3116	23.38
26	B_u	3138	3033	17.39
27	B_u	3136	3032	41.86
28	B_u	3122	3018	0.08
29	B_u	1685	1629	28.10
30	B_u	1472	1423	3.66
31	B_u	1329	1285	3.86
32	B_u	1289	1246	1.90
33	B_u	1160	1121	6.28
34	B_u	983	950	2.43
35	B_u	546	528	6.44
36	B_u	149	144	2.14

Atom	x (Å)	y (Å)
C1	-0.002	0.672
C2	0.002	-0.672
C3	1.195	1.492
C4	-1.195	-1.492
C5	1.195	2.827
C6	-1.195	-2.827
H7	0.950	-1.202
H8	-0.950	1.202
H9	2.140	0.957
H10	-2.140	-0.957
H11	2.115	3.395
H12	-2.115	-3.395
H13	-0.273	-3.395
H14	0.273	3.395

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3431	1.4510	2.4703	2.4654	3.6962	2.1016	1.0862	2.1609	2.6875	3.4493	4.5825	4.0753	2.7370
C2	1.3431		2.4703	1.4510	3.6962	2.4654	1.0862	2.1016	2.6875	2.1609	4.5825	3.4493	2.7370	4.0753
C3	1.4510	2.4703		3.8225	1.3352	4.9356	2.7048	2.1643	1.0856	4.1373	2.1139	5.9019	5.1020	2.1149
C4	2.4703	1.4510	3.8225		4.9356	1.3352	2.1643	2.7048	4.1373	1.0856	5.9019	2.1139	2.1149	5.1020
C5	2.4654	3.6962	1.3352	4.9356		6.1380	4.0364	2.6907	2.0949	5.0437	1.0812	7.0473	6.3923	1.0832
C6	3.6962	2.4654	4.9356	1.3352	6.1380		2.6907	4.0364	5.0437	2.0949	7.0473	1.0812	1.0832	6.3923
H7	2.1016	1.0862	2.7048	2.1643	4.0364	2.6907		3.0641	2.4654	3.0994	4.7423	3.7684	2.5104	4.6465
H8	1.0862	2.1016	2.1643	2.7048	2.6907	4.0364	3.0641		3.0994	2.4654	3.7684	4.7423	4.6465	2.5104
H9	2.1609	2.6875	1.0856	4.1373	2.0949	5.0437	2.4654	3.0994		4.6883	2.4378	6.0863	4.9758	3.0707
H10	2.6875	2.1609	4.1373	1.0856	5.0437	2.0949	3.0994	2.4654	4.6883		6.0863	2.4378	3.0707	4.9758
H11	3.4493	4.5825	2.1139	5.9019	1.0812	7.0473	4.7423	3.7684	2.4378	6.0863		7.9995	7.1971	1.8424
H12	4.5825	3.4493	5.9019	2.1139	7.0473	1.0812	3.7684	4.7423	6.0863	2.4378	7.9995		1.8424	7.1971
H13	4.0753	2.7370	5.1020	2.1149	6.3923	1.0832	2.5104	4.6465	4.9758	3.0707	7.1971	1.8424		6.8114
H14	2.7370	4.0753	2.1149	5.1020	1.0832	6.3923	4.6465	2.5104	3.0707	4.9758	1.8424	7.1971	6.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.238	C1	C2	H7	119.413
C1	C3	C5	124.413	C1	C3	H9	116.092
C2	C1	C3	124.238	C2	C1	H8	119.413
C2	C4	C6	124.413	C2	C4	H10	116.092
C3	C1	H8	116.348	C3	C5	H11	121.690
C3	C5	H14	121.622	C4	C2	H7	116.348
C4	C6	H12	121.690	C4	C6	H13	121.622
C5	C3	H9	119.495	C6	C4	H10	119.495
H11	C5	H14	116.688	H12	C6	H13	116.688

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

using model chemistry: B3LYPultrafine/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	-0.087
2	C	-0.087
3	C	-0.047
4	C	-0.047
5	C	-0.288
6	C	-0.288
7	H	0.097
8	H	0.097
9	H	0.107
10	H	0.107
11	H	0.112
12	H	0.112
13	H	0.106
14	H	0.106

	x	y	z
x	10.819	4.838	0.000
y	4.838	22.925	0.000
z	0.000	0.000	5.606

<r²>	255.861
(<r²>)^1/2	15.996

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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