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	hartrees
Energy at 0K	-233.119577
Energy at 298.15K	-233.126539
Nuclear repulsion energy	193.081956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3158	3126	0.00
2	A_g	3070	3038	0.00
3	A_g	3060	3029	0.00
4	A_g	3051	3019	0.00
5	A_g	1641	1623	0.00
6	A_g	1590	1574	0.00
7	A_g	1395	1381	0.00
8	A_g	1295	1281	0.00
9	A_g	1277	1263	0.00
10	A_g	1197	1185	0.00
11	A_g	925	916	0.00
12	A_g	437	433	0.00
13	A_g	343	339	0.00
14	A_u	1016	1006	73.07
15	A_u	918	909	5.17
16	A_u	865	856	85.38
17	A_u	684	677	13.07
18	A_u	248	246	1.69
19	A_u	98	97	0.59
20	B_g	981	970	0.00
21	B_g	872	863	0.00
22	B_g	854	845	0.00
23	B_g	592	586	0.00
24	B_g	226	224	0.00
25	B_u	3158	3126	34.37
26	B_u	3070	3038	13.49
27	B_u	3065	3034	72.19
28	B_u	3052	3020	0.09
29	B_u	1642	1625	22.11
30	B_u	1429	1414	5.01
31	B_u	1290	1277	4.74
32	B_u	1250	1237	1.51
33	B_u	1144	1132	6.35
34	B_u	960	950	4.11
35	B_u	530	525	5.95
36	B_u	144	143	1.69

Atom	x (Å)	y (Å)
C1	-0.002	0.680
C2	0.002	-0.680
C3	1.188	1.501
C4	-1.188	-1.501
C5	1.188	2.851
C6	-1.188	-2.851
H7	0.967	-1.206
H8	-0.967	1.206
H9	2.149	0.970
H10	-2.149	-0.970
H11	2.116	3.427
H12	-2.116	-3.427
H13	-0.254	-3.423
H14	0.254	3.423

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3608	1.4451	2.4833	2.4754	3.7256	2.1204	1.0988	2.1698	2.7082	3.4679	4.6193	4.1112	2.7546
C2	1.3608		2.4833	1.4451	3.7256	2.4754	1.0988	2.1204	2.7082	2.1698	4.6193	3.4679	2.7546	4.1112
C3	1.4451	2.4833		3.8287	1.3500	4.9587	2.7165	2.1743	1.0981	4.1521	2.1373	5.9329	5.1312	2.1364
C4	2.4833	1.4451	3.8287		4.9587	1.3500	2.1743	2.7165	4.1521	1.0981	5.9329	2.1373	2.1364	5.1312
C5	2.4754	3.7256	1.3500	4.9587		6.1777	4.0635	2.7106	2.1125	5.0731	1.0922	7.0942	6.4380	1.0947
C6	3.7256	2.4754	4.9587	1.3500	6.1777		2.7106	4.0635	5.0731	2.1125	7.0942	1.0922	1.0947	6.4380
H7	2.1204	1.0988	2.7165	2.1743	4.0635	2.7106		3.0912	2.4767	3.1241	4.7731	3.7991	2.5308	4.6837
H8	1.0988	2.1204	2.1743	2.7165	2.7106	4.0635	3.0912		3.1241	2.4767	3.7991	4.7731	4.6837	2.5308
H9	2.1698	2.7082	1.0981	4.1521	2.1125	5.0731	2.4767	3.1241		4.7152	2.4565	6.1254	5.0075	3.0994
H10	2.7082	2.1698	4.1521	1.0981	5.0731	2.1125	3.1241	2.4767	4.7152		6.1254	2.4565	3.0994	5.0075
H11	3.4679	4.6193	2.1373	5.9329	1.0922	7.0942	4.7731	3.7991	2.4565	6.1254		8.0546	7.2481	1.8620
H12	4.6193	3.4679	5.9329	2.1373	7.0942	1.0922	3.7991	4.7731	6.1254	2.4565	8.0546		1.8620	7.2481
H13	4.1112	2.7546	5.1312	2.1364	6.4380	1.0947	2.5308	4.6837	5.0075	3.0994	7.2481	1.8620		6.8650
H14	2.7546	4.1112	2.1364	5.1312	1.0947	6.4380	4.6837	2.5308	3.0994	5.0075	1.8620	7.2481	6.8650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.486	C1	C2	H7	118.720
C1	C3	C5	124.621	C1	C3	H9	116.450
C2	C1	C3	124.486	C2	C1	H8	118.720
C2	C4	C6	124.621	C2	C4	H10	116.450
C3	C1	H8	116.794	C3	C5	H11	121.775
C3	C5	H14	121.482	C4	C2	H7	116.794
C4	C6	H12	121.775	C4	C6	H13	121.482
C5	C3	H9	118.929	C6	C4	H10	118.929
H11	C5	H14	116.744	H12	C6	H13	116.744

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

using model chemistry: PBEPBE/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	-0.179
2	C	-0.179
3	C	-0.170
4	C	-0.170
5	C	-0.432
6	C	-0.432
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.210
12	H	0.210
13	H	0.203
14	H	0.203

	x	y	z
x	10.867	5.228	0.000
y	5.228	23.283	0.000
z	0.000	0.000	4.540

<r²>	258.741
(<r²>)^1/2	16.085

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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