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	hartrees
Energy at 0K	-231.995877
Energy at 298.15K	-232.003084
HF Energy	-231.995877
Nuclear repulsion energy	193.893849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3281	3108	0.00
2	A_g	3190	3021	0.00
3	A_g	3161	2994	0.00
4	A_g	3137	2971	0.00
5	A_g	1733	1642	0.00
6	A_g	1678	1589	0.00
7	A_g	1493	1414	0.00
8	A_g	1378	1305	0.00
9	A_g	1354	1283	0.00
10	A_g	1243	1177	0.00
11	A_g	979	928	0.00
12	A_g	459	435	0.00
13	A_g	369	350	0.00
14	A_u	1082	1024	65.11
15	A_u	1020	966	129.44
16	A_u	989	937	13.10
17	A_u	737	698	16.24
18	A_u	256	242	2.92
19	A_u	79	75	0.36
20	B_g	1061	1005	0.00
21	B_g	1011	958	0.00
22	B_g	941	891	0.00
23	B_g	630	597	0.00
24	B_g	195	185	0.00
25	B_u	3281	3108	13.15
26	B_u	3189	3021	3.57
27	B_u	3162	2995	26.01
28	B_u	3143	2977	3.59
29	B_u	1722	1631	13.54
30	B_u	1521	1440	4.95
31	B_u	1370	1298	3.93
32	B_u	1329	1259	0.83
33	B_u	1173	1112	9.70
34	B_u	1006	953	3.01
35	B_u	572	542	3.67
36	B_u	156	148	1.45

Atom	x (Å)	y (Å)
C1	0.000	0.672
C2	-0.000	-0.672
C3	1.215	1.484
C4	-1.215	-1.484
C5	1.215	2.821
C6	-1.215	-2.821
H7	0.946	-1.210
H8	-0.946	1.210
H9	2.157	0.940
H10	-2.157	-0.940
H11	2.135	3.393
H12	-2.135	-3.393
H13	-0.288	-3.386
H14	0.288	3.386

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3437	1.4611	2.4747	2.4683	3.6978	2.1063	1.0890	2.1729	2.6924	3.4583	4.5914	4.0676	2.7289
C2	1.3437		2.4747	1.4611	3.6978	2.4683	1.0890	2.1063	2.6924	2.1729	4.5914	3.4583	2.7289	4.0676
C3	1.4611	2.4747		3.8356	1.3366	4.9429	2.7074	2.1785	1.0878	4.1522	2.1190	5.9164	5.0961	2.1157
C4	2.4747	1.4611	3.8356		4.9429	1.3366	2.1785	2.7074	4.1522	1.0878	5.9164	2.1190	2.1157	5.0961
C5	2.4683	3.6978	1.3366	4.9429		6.1422	4.0396	2.6952	2.1036	5.0503	1.0833	7.0588	6.3854	1.0858
C6	3.6978	2.4683	4.9429	1.3366	6.1422		2.6952	4.0396	5.0503	2.1036	7.0588	1.0833	1.0858	6.3854
H7	2.1063	1.0890	2.7074	2.1785	4.0396	2.6952		3.0724	2.4670	3.1148	4.7540	3.7758	2.5011	4.6426
H8	1.0890	2.1063	2.1785	2.7074	2.6952	4.0396	3.0724		3.1148	2.4670	3.7758	4.7540	4.6426	2.5011
H9	2.1729	2.6924	1.0878	4.1522	2.1036	5.0503	2.4670	3.1148		4.7049	2.4535	6.0980	4.9680	3.0784
H10	2.6924	2.1729	4.1522	1.0878	5.0503	2.1036	3.1148	2.4670	4.7049		6.0980	2.4535	3.0784	4.9680
H11	3.4583	4.5914	2.1190	5.9164	1.0833	7.0588	4.7540	3.7758	2.4535	6.0980		8.0172	7.1983	1.8470
H12	4.5914	3.4583	5.9164	2.1190	7.0588	1.0833	3.7758	4.7540	6.0980	2.4535	8.0172		1.8470	7.1983
H13	4.0676	2.7289	5.0961	2.1157	6.3854	1.0858	2.5011	4.6426	4.9680	3.0784	7.1983	1.8470		6.7956
H14	2.7289	4.0676	2.1157	5.0961	1.0858	6.3854	4.6426	2.5011	3.0784	4.9680	1.8470	7.1983	6.7956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.794	C1	C2	H7	119.598
C1	C3	C5	123.767	C1	C3	H9	116.201
C2	C1	C3	123.794	C2	C1	H8	119.598
C2	C4	C6	123.767	C2	C4	H10	116.201
C3	C1	H8	116.608	C3	C5	H11	121.896
C3	C5	H14	121.357	C4	C2	H7	116.608
C4	C6	H12	121.896	C4	C6	H13	121.357
C5	C3	H9	120.032	C6	C4	H10	120.032
H11	C5	H14	116.746	H12	C6	H13	116.746

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

using model chemistry: M06-2X/3-21G*

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	-0.202
2	C	-0.202
3	C	-0.218
4	C	-0.218
5	C	-0.388
6	C	-0.388
7	H	0.201
8	H	0.201
9	H	0.206
10	H	0.206
11	H	0.204
12	H	0.204
13	H	0.197
14	H	0.197

	x	y	z
x	8.722	3.720	0.000
y	3.720	19.284	0.000
z	0.000	0.000	2.413

<r²>	256.264
(<r²>)^1/2	16.008

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

using model chemistry: M06-2X/3-21G*

States and conformations

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