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	hartrees
Energy at 0K	-233.369929
Energy at 298.15K	-233.376971
Nuclear repulsion energy	193.194439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3137	0.00
2	A_g	3064	3055	0.00
3	A_g	3053	3044	0.00
4	A_g	3045	3036	0.00
5	A_g	1613	1608	0.00
6	A_g	1576	1571	0.00
7	A_g	1403	1399	0.00
8	A_g	1301	1297	0.00
9	A_g	1281	1277	0.00
10	A_g	1191	1188	0.00
11	A_g	928	926	0.00
12	A_g	436	435	0.00
13	A_g	348	347	0.00
14	A_u	1024	1021	61.36
15	A_u	932	929	8.96
16	A_u	887	884	66.38
17	A_u	688	686	10.65
18	A_u	247	246	1.22
19	A_u	100	100	0.38
20	B_g	991	988	0.00
21	B_g	895	892	0.00
22	B_g	872	870	0.00
23	B_g	599	597	0.00
24	B_g	228	227	0.00
25	B_u	3147	3137	28.97
26	B_u	3064	3055	15.46
27	B_u	3061	3051	55.34
28	B_u	3044	3035	0.74
29	B_u	1620	1616	25.93
30	B_u	1437	1433	2.40
31	B_u	1294	1290	4.08
32	B_u	1259	1255	1.96
33	B_u	1133	1129	5.37
34	B_u	961	958	2.38
35	B_u	535	534	6.81
36	B_u	147	146	1.77

Atom	x (Å)	y (Å)
C1	0.000	0.680
C2	0.000	-0.680
C3	1.192	1.501
C4	-1.192	-1.501
C5	1.198	2.850
C6	-1.198	-2.850
H7	0.958	-1.205
H8	-0.958	1.205
H9	2.147	0.970
H10	-2.147	-0.970
H11	2.126	3.415
H12	-2.126	-3.415
H13	-0.272	-3.422
H14	0.272	3.422

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3597	1.4475	2.4852	2.4785	3.7272	2.1142	1.0928	2.1662	2.7072	3.4646	4.6141	4.1112	2.7560
C2	1.3597		2.4852	1.4475	3.7272	2.4785	1.0928	2.1142	2.7072	2.1662	4.6141	3.4646	2.7560	4.1112
C3	1.4475	2.4852		3.8332	1.3489	4.9636	2.7154	2.1710	1.0924	4.1534	2.1302	5.9311	5.1361	2.1308
C4	2.4852	1.4475	3.8332		4.9636	1.3489	2.1710	2.7154	4.1534	1.0924	5.9311	2.1302	2.1308	5.1361
C5	2.4785	3.7272	1.3489	4.9636		6.1823	4.0613	2.7122	2.1060	5.0767	1.0871	7.0921	6.4418	1.0891
C6	3.7272	2.4785	4.9636	1.3489	6.1823		2.7122	4.0613	5.0767	2.1060	7.0921	1.0871	1.0891	6.4418
H7	2.1142	1.0928	2.7154	2.1710	4.0613	2.7122		3.0788	2.4777	3.1142	4.7651	3.7950	2.5360	4.6777
H8	1.0928	2.1142	2.1710	2.7154	2.7122	4.0613	3.0788		3.1142	2.4777	3.7950	4.7651	4.6777	2.5360
H9	2.1662	2.7072	1.0924	4.1534	2.1060	5.0767	2.4777	3.1142		4.7111	2.4458	6.1225	5.0137	3.0875
H10	2.7072	2.1662	4.1534	1.0924	5.0767	2.1060	3.1142	2.4777	4.7111		6.1225	2.4458	3.0875	5.0137
H11	3.4646	4.6141	2.1302	5.9311	1.0871	7.0921	4.7651	3.7950	2.4458	6.1225		8.0460	7.2458	1.8547
H12	4.6141	3.4646	5.9311	2.1302	7.0921	1.0871	3.7950	4.7651	6.1225	2.4458	8.0460		1.8547	7.2458
H13	4.1112	2.7560	5.1361	2.1308	6.4418	1.0891	2.5360	4.6777	5.0137	3.0875	7.2458	1.8547		6.8663
H14	2.7560	4.1112	2.1308	5.1361	1.0891	6.4418	4.6777	2.5360	3.0875	5.0137	1.8547	7.2458	6.8663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.547	C1	C2	H7	118.701
C1	C3	C5	124.789	C1	C3	H9	116.359
C2	C1	C3	124.547	C2	C1	H8	118.701
C2	C4	C6	124.789	C2	C4	H10	116.359
C3	C1	H8	116.751	C3	C5	H11	121.595
C3	C5	H14	121.489	C4	C2	H7	116.751
C4	C6	H12	121.595	C4	C6	H13	121.489
C5	C3	H9	118.853	C6	C4	H10	118.853
H11	C5	H14	116.916	H12	C6	H13	116.916

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

using model chemistry: BLYP/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	-0.068
2	C	-0.068
3	C	-0.032
4	C	-0.032
5	C	-0.258
6	C	-0.258
7	H	0.079
8	H	0.079
9	H	0.088
10	H	0.088
11	H	0.099
12	H	0.099
13	H	0.093
14	H	0.093

<r²>	259.303
(<r²>)^1/2	16.103

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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