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	hartrees
Energy at 0K	-231.866050
Energy at 298.15K	-231.873520
Nuclear repulsion energy	194.963268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3369	3061	0.00
2	A_g	3298	2996	0.00
3	A_g	3292	2990	0.00
4	A_g	3281	2980	0.00
5	A_g	1878	1706	0.00
6	A_g	1778	1616	0.00
7	A_g	1547	1405	0.00
8	A_g	1438	1307	0.00
9	A_g	1419	1289	0.00
10	A_g	1299	1180	0.00
11	A_g	1010	918	0.00
12	A_g	469	426	0.00
13	A_g	376	342	0.00
14	A_u	1150	1045	72.77
15	A_u	1080	982	43.77
16	A_u	1051	955	69.90
17	A_u	774	704	14.92
18	A_u	269	244	2.62
19	A_u	99	90	0.26
20	B_g	1126	1023	0.00
21	B_g	1057	960	0.00
22	B_g	997	905	0.00
23	B_g	668	607	0.00
24	B_g	213	194	0.00
25	B_u	3369	3061	40.72
26	B_u	3302	3000	46.46
27	B_u	3291	2990	11.54
28	B_u	3279	2979	11.51
29	B_u	1838	1670	33.69
30	B_u	1579	1434	4.15
31	B_u	1429	1298	4.79
32	B_u	1381	1255	4.50
33	B_u	1217	1105	6.71
34	B_u	1036	941	1.65
35	B_u	579	526	5.33
36	B_u	159	144	2.79

Atom	x (Å)	y (Å)
C1	-0.002	0.664
C2	0.002	-0.664
C3	1.208	1.486
C4	-1.208	-1.486
C5	1.208	2.809
C6	-1.208	-2.809
H7	0.944	-1.191
H8	-0.944	1.191
H9	2.148	0.957
H10	-2.148	-0.957
H11	2.125	3.370
H12	-2.125	-3.370
H13	-0.291	-3.374
H14	0.291	3.374

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3281	1.4631	2.4649	2.4627	3.6761	2.0828	1.0791	2.1701	2.6889	3.4421	4.5584	4.0484	2.7259
C2	1.3281		2.4649	1.4631	3.6761	2.4627	1.0791	2.0828	2.6889	2.1701	4.5584	3.4421	2.7259	4.0484
C3	1.4631	2.4649		3.8300	1.3229	4.9276	2.6903	2.1718	1.0787	4.1507	2.0954	5.8897	5.0859	2.0991
C4	2.4649	1.4631	3.8300		4.9276	1.3229	2.1718	2.6903	4.1507	1.0787	5.8897	2.0954	2.0991	5.0859
C5	2.4627	3.6761	1.3229	4.9276		6.1150	4.0089	2.6918	2.0770	5.0439	1.0752	7.0204	6.3620	1.0772
C6	3.6761	2.4627	4.9276	1.3229	6.1150		2.6918	4.0089	5.0439	2.0770	7.0204	1.0752	1.0772	6.3620
H7	2.0828	1.0791	2.6903	2.1718	4.0089	2.6918		3.0399	2.4626	3.1006	4.7119	3.7635	2.5077	4.6119
H8	1.0791	2.0828	2.1718	2.6903	2.6918	4.0089	3.0399		3.1006	2.4626	3.7635	4.7119	4.6119	2.5077
H9	2.1701	2.6889	1.0787	4.1507	2.0770	5.0439	2.4626	3.1006		4.7027	2.4134	6.0810	4.9703	3.0483
H10	2.6889	2.1701	4.1507	1.0787	5.0439	2.0770	3.1006	2.4626	4.7027		6.0810	2.4134	3.0483	4.9703
H11	3.4421	4.5584	2.0954	5.8897	1.0752	7.0204	4.7119	3.7635	2.4134	6.0810		7.9681	7.1638	1.8341
H12	4.5584	3.4421	5.8897	2.0954	7.0204	1.0752	3.7635	4.7119	6.0810	2.4134	7.9681		1.8341	7.1638
H13	4.0484	2.7259	5.0859	2.0991	6.3620	1.0772	2.5077	4.6119	4.9703	3.0483	7.1638	1.8341		6.7732
H14	2.7259	4.0484	2.0991	5.0859	1.0772	6.3620	4.6119	2.5077	3.0483	4.9703	1.8341	7.1638	6.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.973	C1	C2	H7	119.464
C1	C3	C5	124.174	C1	C3	H9	116.439
C2	C1	C3	123.973	C2	C1	H8	119.464
C2	C4	C6	124.174	C2	C4	H10	116.439
C3	C1	H8	116.563	C3	C5	H11	121.459
C3	C5	H14	121.657	C4	C2	H7	116.563
C4	C6	H12	121.459	C4	C6	H13	121.657
C5	C3	H9	119.386	C6	C4	H10	119.386
H11	C5	H14	116.884	H12	C6	H13	116.884

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

using model chemistry: HF/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	-0.088
2	C	-0.088
3	C	-0.134
4	C	-0.134
5	C	-0.180
6	C	-0.180
7	H	0.094
8	H	0.094
9	H	0.095
10	H	0.095
11	H	0.111
12	H	0.111
13	H	0.101
14	H	0.101

	x	y	z
x	8.972	3.522	0.000
y	3.522	21.315	0.000
z	0.000	0.000	4.642

<r²>	254.806
(<r²>)^1/2	15.963

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

using model chemistry: HF/6-311G**

States and conformations

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