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	hartrees
Energy at 0K	-233.336688
Energy at 298.15K	-233.342975
HF Energy	-233.336688
Nuclear repulsion energy	190.315395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3159	3021	0.00
2	A_g	3139	3002	0.00
3	A_g	3037	2905	0.00
4	A_g	2241	2144	0.00
5	A_g	1494	1429	0.00
6	A_g	1411	1350	0.00
7	A_g	1394	1334	0.00
8	A_g	1126	1077	0.00
9	A_g	1078	1031	0.00
10	A_g	770	737	0.00
11	A_g	533	510	0.00
12	A_g	201	192	0.00
13	A_u	3096	2962	39.42
14	A_u	1488	1423	17.32
15	A_u	1059	1013	0.42
16	A_u	866	829	46.44
17	A_u	330	315	0.02
18	A_u	158	151	0.72
19	A_u	99	94	3.66
20	B_g	3096	2962	0.00
21	B_g	1488	1423	0.00
22	B_g	1058	1012	0.00
23	B_g	721	690	0.00
24	B_g	528	505	0.00
25	B_g	135	129	0.00
26	B_u	3159	3022	36.76
27	B_u	3139	3002	9.18
28	B_u	3037	2904	83.12
29	B_u	1752	1676	5.02
30	B_u	1481	1417	23.13
31	B_u	1409	1347	10.46
32	B_u	1301	1244	19.79
33	B_u	1116	1067	3.94
34	B_u	946	905	43.24
35	B_u	535	512	10.24
36	B_u	109	105	2.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.633	0.000
C2	-0.007	-0.633	0.000
C3	-0.007	1.944	0.000
C4	0.007	-1.944	0.000
C5	-1.253	2.781	0.000
C6	1.253	-2.781	0.000
H7	0.946	2.469	0.000
H8	-0.946	-2.469	0.000
H9	-2.149	2.159	0.000
H10	2.149	-2.159	0.000
H11	-1.279	3.431	0.881
H12	-1.279	3.431	-0.881
H13	1.279	-3.431	0.881
H14	1.279	-3.431	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2655	1.3116	2.5770	2.4904	3.6343	2.0627	3.2447	2.6414	3.5194	3.2030	3.2030	4.3485	4.3485
C2	1.2655		2.5770	1.3116	3.6343	2.4904	3.2447	2.0627	3.5194	2.6414	4.3485	4.3485	3.2030	3.2030
C3	1.3116	2.5770		3.8885	1.5012	4.8904	1.0878	4.5121	2.1531	4.6353	2.1461	2.1461	5.5966	5.5966
C4	2.5770	1.3116	3.8885		4.8904	1.5012	4.5121	1.0878	4.6353	2.1531	5.5966	5.5966	2.1461	2.1461
C5	2.4904	3.6343	1.5012	4.8904		6.1007	2.2212	5.2591	1.0907	5.9985	1.0948	1.0948	6.7660	6.7660
C6	3.6343	2.4904	4.8904	1.5012	6.1007		5.2591	2.2212	5.9985	1.0907	6.7660	6.7660	1.0948	1.0948
H7	2.0627	3.2447	1.0878	4.5121	2.2212	5.2591		5.2881	3.1107	4.7820	2.5796	2.5796	5.9746	5.9746
H8	3.2447	2.0627	4.5121	1.0878	5.2591	2.2212	5.2881		4.7820	3.1107	5.9746	5.9746	2.5796	2.5796
H9	2.6414	3.5194	2.1531	4.6353	1.0907	5.9985	3.1107	4.7820		6.0929	1.7745	1.7745	6.6167	6.6167
H10	3.5194	2.6414	4.6353	2.1531	5.9985	1.0907	4.7820	3.1107	6.0929		6.6167	6.6167	1.7745	1.7745
H11	3.2030	4.3485	2.1461	5.5966	1.0948	6.7660	2.5796	5.9746	1.7745	6.6167		1.7613	7.3235	7.5323
H12	3.2030	4.3485	2.1461	5.5966	1.0948	6.7660	2.5796	5.9746	1.7745	6.6167	1.7613		7.5323	7.3235
H13	4.3485	3.2030	5.5966	2.1461	6.7660	1.0948	5.9746	2.5796	6.6167	1.7745	7.3235	7.5323		1.7613
H14	4.3485	3.2030	5.5966	2.1461	6.7660	1.0948	5.9746	2.5796	6.6167	1.7745	7.5323	7.3235	1.7613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	178.834	C1	C3	C5	124.458
C1	C3	H7	118.265	C2	C1	C3	178.834
C2	C4	C6	124.458	C2	C4	H8	118.265
C3	C5	H9	111.359	C3	C5	H11	110.544
C3	C5	H12	110.544	C4	C6	H10	111.359
C4	C6	H13	110.544	C4	C6	H14	110.544
C5	C3	H7	117.277	C6	C4	H8	117.277
H9	C5	H11	108.580	H9	C5	H12	108.580
H10	C6	H13	108.580	H10	C6	H14	108.580
H11	C5	H12	107.104	H13	C6	H14	107.104

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

using model chemistry: wB97X-D/6-311G**

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	-0.013
2	C	-0.013
3	C	-0.210
4	C	-0.210
5	C	-0.302
6	C	-0.302
7	H	0.135
8	H	0.135
9	H	0.132
10	H	0.132
11	H	0.129
12	H	0.129
13	H	0.129
14	H	0.129

	x	y	z
x	7.849	-2.136	0.000
y	-2.136	21.753	0.000
z	0.000	0.000	5.972

<r²>	273.579
(<r²>)^1/2	16.540

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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