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	hartrees
Energy at 0K	-233.295053
Energy at 298.15K	-233.301163
HF Energy	-233.295053
Nuclear repulsion energy	189.532365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3077	3033	0.00
2	A_g	3056	3012	0.00
3	A_g	2963	2921	0.00
4	A_g	2147	2117	0.00
5	A_g	1468	1446	0.00
6	A_g	1376	1357	0.00
7	A_g	1352	1333	0.00
8	A_g	1089	1074	0.00
9	A_g	1050	1035	0.00
10	A_g	746	736	0.00
11	A_g	506	499	0.00
12	A_g	189	186	0.00
13	A_u	3009	2966	42.77
14	A_u	1453	1432	14.18
15	A_u	1025	1010	0.21
16	A_u	825	813	42.22
17	A_u	315	311	0.00
18	A_u	144	142	0.23
19	A_u	104	102	4.40
20	B_g	3009	2966	0.00
21	B_g	1453	1432	0.00
22	B_g	1021	1007	0.00
23	B_g	682	672	0.00
24	B_g	515	508	0.00
25	B_g	141	139	0.00
26	B_u	3078	3033	52.76
27	B_u	3057	3013	5.59
28	B_u	2963	2920	97.26
29	B_u	1671	1647	6.80
30	B_u	1455	1434	23.45
31	B_u	1376	1356	9.35
32	B_u	1270	1252	21.09
33	B_u	1084	1068	4.16
34	B_u	916	903	45.63
35	B_u	523	515	9.71
36	B_u	97	96	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.634	0.000
C2	-0.005	-0.634	0.000
C3	-0.005	1.957	0.000
C4	0.005	-1.957	0.000
C5	-1.250	2.803	0.000
C6	1.250	-2.803	0.000
H7	0.950	2.487	0.000
H8	-0.950	-2.487	0.000
H9	-2.151	2.184	0.000
H10	2.151	-2.184	0.000
H11	-1.275	3.457	0.882
H12	-1.275	3.457	-0.882
H13	1.275	-3.457	0.882
H14	1.275	-3.457	-0.882

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2677	1.3231	2.5907	2.5057	3.6547	2.0803	3.2642	2.6556	3.5414	3.2233	3.2233	4.3735	4.3735
C2	1.2677		2.5907	1.3231	3.6547	2.5057	3.2642	2.0803	3.5414	2.6556	4.3735	4.3735	3.2233	3.2233
C3	1.3231	2.5907		3.9138	1.5043	4.9222	1.0928	4.5435	2.1575	4.6685	2.1543	2.1543	5.6332	5.6332
C4	2.5907	1.3231	3.9138		4.9222	1.5043	4.5435	1.0928	4.6685	2.1575	5.6332	5.6332	2.1543	2.1543
C5	2.5057	3.6547	1.5043	4.9222		6.1371	2.2219	5.2985	1.0935	6.0355	1.0991	1.0991	6.8072	6.8072
C6	3.6547	2.5057	4.9222	1.5043	6.1371		5.2985	2.2219	6.0355	1.0935	6.8072	6.8072	1.0991	1.0991
H7	2.0803	3.2642	1.0928	4.5435	2.2219	5.2985		5.3252	3.1157	4.8230	2.5822	2.5822	6.0188	6.0188
H8	3.2642	2.0803	4.5435	1.0928	5.2985	2.2219	5.3252		4.8230	3.1157	6.0188	6.0188	2.5822	2.5822
H9	2.6556	3.5414	2.1575	4.6685	1.0935	6.0355	3.1157	4.8230		6.1303	1.7802	1.7802	6.6585	6.6585
H10	3.5414	2.6556	4.6685	2.1575	6.0355	1.0935	4.8230	3.1157	6.1303		6.6585	6.6585	1.7802	1.7802
H11	3.2233	4.3735	2.1543	5.6332	1.0991	6.8072	2.5822	6.0188	1.7802	6.6585		1.7645	7.3699	7.5782
H12	3.2233	4.3735	2.1543	5.6332	1.0991	6.8072	2.5822	6.0188	1.7802	6.6585	1.7645		7.5782	7.3699
H13	4.3735	3.2233	5.6332	2.1543	6.8072	1.0991	6.0188	2.5822	6.6585	1.7802	7.3699	7.5782		1.7645
H14	4.3735	3.2233	5.6332	2.1543	6.8072	1.0991	6.0188	2.5822	6.6585	1.7802	7.5782	7.3699	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.032	C1	C3	C5	124.679
C1	C3	H7	118.571	C2	C1	C3	179.032
C2	C4	C6	124.679	C2	C4	H8	118.571
C3	C5	H9	111.321	C3	C5	H11	110.720
C3	C5	H12	110.720	C4	C6	H10	111.321
C4	C6	H13	110.720	C4	C6	H14	110.720
C5	C3	H7	116.750	C6	C4	H8	116.750
H9	C5	H11	108.574	H9	C5	H12	108.574
H10	C6	H13	108.574	H10	C6	H14	108.574
H11	C5	H12	106.787	H13	C6	H14	106.787

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)

using model chemistry: B97D3/TZVP

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	0.067
2	C	0.067
3	C	-0.231
4	C	-0.231
5	C	-0.335
6	C	-0.335
7	H	0.130
8	H	0.130
9	H	0.133
10	H	0.133
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.118

	x	y	z
x	8.623	-2.419	0.000
y	-2.419	23.263	0.000
z	0.000	0.000	7.040

<r²>	276.022
(<r²>)^1/2	16.614

All results from a given calculation for C6H8 ((E)-hexa-2,3,4-triene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-2,3,4-triene)