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	hartrees
Energy at 0K	-233.212561
Energy at 298.15K	-233.218719
HF Energy	-233.212561
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3091	3030	0.00
2	A_g	3067	3007	0.00
3	A_g	2971	2912	0.00
4	A_g	2163	2120	0.00
5	A_g	1494	1464	0.00
6	A_g	1399	1372	0.00
7	A_g	1371	1344	0.00
8	A_g	1102	1080	0.00
9	A_g	1059	1038	0.00
10	A_g	752	737	0.00
11	A_g	510	500	0.00
12	A_g	192	188	0.00
13	A_u	3020	2961	55.31
14	A_u	1480	1451	10.73
15	A_u	1033	1013	0.03
16	A_u	826	809	38.24
17	A_u	322	316	0.29
18	A_u	152	149	0.04
19	A_u	110	108	3.09
20	B_g	3020	2961	0.00
21	B_g	1480	1451	0.00
22	B_g	1030	1010	0.00
23	B_g	687	673	0.00
24	B_g	551	540	0.00
25	B_g	149	146	0.00
26	B_u	3091	3030	59.48
27	B_u	3067	3007	16.99
28	B_u	2970	2912	113.80
29	B_u	1686	1653	7.64
30	B_u	1482	1453	14.65
31	B_u	1398	1371	14.20
32	B_u	1285	1260	24.84
33	B_u	1097	1075	5.76
34	B_u	925	907	39.01
35	B_u	524	513	8.45
36	B_u	101	99	1.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.003	0.637	0.000
C2	-0.003	-0.637	0.000
C3	-0.003	1.966	0.000
C4	0.003	-1.966	0.000
C5	-1.248	2.818	0.000
C6	1.248	-2.818	0.000
H7	0.955	2.499	0.000
H8	-0.955	-2.499	0.000
H9	-2.154	2.200	0.000
H10	2.154	-2.200	0.000
H11	-1.272	3.476	0.885
H12	-1.272	3.476	-0.885
H13	1.272	-3.476	0.885
H14	1.272	-3.476	-0.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2744	1.3289	2.6032	2.5146	3.6728	2.0908	3.2793	2.6643	3.5604	3.2358	3.2358	4.3947	4.3947
C2	1.2744		2.6032	1.3289	3.6728	2.5146	3.2793	2.0908	3.5604	2.6643	4.3947	4.3947	3.2358	3.2358
C3	1.3289	2.6032		3.9320	1.5085	4.9452	1.0963	4.5653	2.1638	4.6916	2.1619	2.1619	5.6594	5.6594
C4	2.6032	1.3289	3.9320		4.9452	1.5085	4.5653	1.0963	4.6916	2.1638	5.6594	5.6594	2.1619	2.1619
C5	2.5146	3.6728	1.5085	4.9452		6.1645	2.2256	5.3254	1.0973	6.0629	1.1031	1.1031	6.8378	6.8378
C6	3.6728	2.5146	4.9452	1.5085	6.1645		5.3254	2.2256	6.0629	1.0973	6.8378	6.8378	1.1031	1.1031
H7	2.0908	3.2793	1.0963	4.5653	2.2256	5.3254		5.3504	3.1234	4.8498	2.5877	2.5877	6.0489	6.0489
H8	3.2793	2.0908	4.5653	1.0963	5.3254	2.2256	5.3504		4.8498	3.1234	6.0489	6.0489	2.5877	2.5877
H9	2.6643	3.5604	2.1638	4.6916	1.0973	6.0629	3.1234	4.8498		6.1584	1.7863	1.7863	6.6891	6.6891
H10	3.5604	2.6643	4.6916	2.1638	6.0629	1.0973	4.8498	3.1234	6.1584		6.6891	6.6891	1.7863	1.7863
H11	3.2358	4.3947	2.1619	5.6594	1.1031	6.8378	2.5877	6.0489	1.7863	6.6891		1.7699	7.4035	7.6121
H12	3.2358	4.3947	2.1619	5.6594	1.1031	6.8378	2.5877	6.0489	1.7863	6.6891	1.7699		7.6121	7.4035
H13	4.3947	3.2358	5.6594	2.1619	6.8378	1.1031	6.0489	2.5877	6.6891	1.7863	7.4035	7.6121		1.7699
H14	4.3947	3.2358	5.6594	2.1619	6.8378	1.1031	6.0489	2.5877	6.6891	1.7863	7.6121	7.4035	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.750	C1	C3	C5	124.693
C1	C3	H7	118.740	C2	C1	C3	178.750
C2	C4	C6	124.693	C2	C4	H8	118.740
C3	C5	H9	111.294	C3	C5	H11	110.829
C3	C5	H12	110.829	C4	C6	H10	111.294
C4	C6	H13	110.829	C4	C6	H14	110.829
C5	C3	H7	116.567	C6	C4	H8	116.567
H9	C5	H11	108.504	H9	C5	H12	108.504
H10	C6	H13	108.504	H10	C6	H14	108.504
H11	C5	H12	106.727	H13	C6	H14	106.727

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

using model chemistry: B97D3/6-31G*

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	0.199
2	C	0.199
3	C	-0.376
4	C	-0.376
5	C	-0.478
6	C	-0.478
7	H	0.157
8	H	0.157
9	H	0.169
10	H	0.169
11	H	0.165
12	H	0.165
13	H	0.165
14	H	0.165

	x	y	z
x	7.458	-2.284	0.000
y	-2.284	21.653	0.000
z	0.000	0.000	5.253

<r²>	277.797
(<r²>)^1/2	16.667

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

using model chemistry: B97D3/6-31G*

States and conformations

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