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	hartrees
Energy at 0K	-38.569878
Energy at 298.15K	-38.576943
Nuclear repulsion energy	101.454381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3259	3120	0.00
2	A_g	3179	3043	0.00
3	A_g	3168	3033	0.00
4	A_g	3164	3029	0.00
5	A_g	1722	1648	0.00
6	A_g	1651	1580	0.00
7	A_g	1416	1355	0.00
8	A_g	1304	1248	0.00
9	A_g	1294	1239	0.00
10	A_g	1213	1161	0.00
11	A_g	921	882	0.00
12	A_g	432	414	0.00
13	A_g	332	318	0.00
14	A_u	1076	1030	112.97
15	A_u	997	955	13.32
16	A_u	926	886	127.54
17	A_u	714	683	16.03
18	A_u	259	248	2.40
19	A_u	105	101	0.53
20	B_g	1041	996	0.00
21	B_g	953	913	0.00
22	B_g	920	880	0.00
23	B_g	625	598	0.00
24	B_g	244	233	0.00
25	B_u	3259	3119	43.35
26	B_u	3180	3044	32.27
27	B_u	3170	3034	36.87
28	B_u	3163	3028	3.87
29	B_u	1706	1633	27.25
30	B_u	1448	1386	3.98
31	B_u	1305	1249	3.32
32	B_u	1253	1199	3.15
33	B_u	1163	1113	5.26
34	B_u	957	916	6.78
35	B_u	513	491	5.17
36	B_u	137	131	2.03

Atom	x (Å)	y (Å)
C1	0.005	0.687
C2	-0.005	-0.687
C3	1.229	1.493
C4	-1.229	-1.493
C5	1.229	2.861
C6	-1.229	-2.861
H7	0.948	-1.230
H8	-0.948	1.230
H9	2.182	0.951
H10	-2.182	-0.951
H11	2.161	3.435
H12	-2.161	-3.435
H13	-0.293	-3.429
H14	0.293	3.429

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3744	1.4658	2.5054	2.4950	3.7569	2.1366	1.0970	2.1934	2.7328	3.4925	4.6564	4.1270	2.7569
C2	1.3744		2.5054	1.4658	3.7569	2.4950	1.0970	2.1366	2.7328	2.1934	4.6564	3.4925	2.7569	4.1270
C3	1.4658	2.5054		3.8681	1.3680	5.0004	2.7374	2.1935	1.0966	4.1968	2.1536	5.9815	5.1522	2.1505
C4	2.5054	1.4658	3.8681		5.0004	1.3680	2.1935	2.7374	4.1968	1.0966	5.9815	2.1536	2.1505	5.1522
C5	2.4950	3.7569	1.3680	5.0004		6.2281	4.1006	2.7209	2.1348	5.1159	1.0941	7.1507	6.4717	1.0952
C6	3.7569	2.4950	5.0004	1.3680	6.2281		2.7209	4.1006	5.1159	2.1348	7.1507	1.0941	1.0952	6.4717
H7	2.1366	1.0970	2.7374	2.1935	4.1006	2.7209		3.1062	2.5058	3.1433	4.8197	3.8118	2.5253	4.7048
H8	1.0970	2.1366	2.1935	2.7374	2.7209	4.1006	3.1062		3.1433	2.5058	3.8118	4.8197	4.7048	2.5253
H9	2.1934	2.7328	1.0966	4.1968	2.1348	5.1159	2.5058	3.1433		4.7612	2.4840	6.1725	5.0311	3.1163
H10	2.7328	2.1934	4.1968	1.0966	5.1159	2.1348	3.1433	2.5058	4.7612		6.1725	2.4840	3.1163	5.0311
H11	3.4925	4.6564	2.1536	5.9815	1.0941	7.1507	4.8197	3.8118	2.4840	6.1725		8.1161	7.2893	1.8681
H12	4.6564	3.4925	5.9815	2.1536	7.1507	1.0941	3.8118	4.8197	6.1725	2.4840	8.1161		1.8681	7.2893
H13	4.1270	2.7569	5.1522	2.1505	6.4717	1.0952	2.5253	4.7048	5.0311	3.1163	7.2893	1.8681		6.8830
H14	2.7569	4.1270	2.1505	5.1522	1.0952	6.4717	4.7048	2.5253	3.1163	5.0311	1.8681	7.2893	6.8830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.770	C1	C2	H7	119.236
C1	C3	C5	123.360	C1	C3	H9	117.012
C2	C1	C3	123.770	C2	C1	H8	119.236
C2	C4	C6	123.360	C2	C4	H10	117.012
C3	C1	H8	116.994	C3	C5	H11	121.627
C3	C5	H14	121.232	C4	C2	H7	116.994
C4	C6	H12	121.627	C4	C6	H13	121.232
C5	C3	H9	119.628	C6	C4	H10	119.628
H11	C5	H14	117.141	H12	C6	H13	117.141

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

using model chemistry: B1B95/CEP-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	-0.365
2	C	-0.365
3	C	0.030
4	C	0.030
5	C	-0.696
6	C	-0.696
7	H	0.304
8	H	0.304
9	H	0.294
10	H	0.294
11	H	0.215
12	H	0.215
13	H	0.218
14	H	0.218

	x	y	z
x	9.433	5.146	0.000
y	5.146	22.424	0.000
z	0.000	0.000	4.510

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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