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	hartrees
Energy at 0K	-233.398548
Energy at 298.15K	-233.405656
Nuclear repulsion energy	193.635488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3248	3119	0.00
2	A_g	3166	3040	0.00
3	A_g	3152	3027	0.00
4	A_g	3145	3020	0.00
5	A_g	1712	1644	0.00
6	A_g	1658	1592	0.00
7	A_g	1455	1397	0.00
8	A_g	1344	1290	0.00
9	A_g	1328	1275	0.00
10	A_g	1232	1183	0.00
11	A_g	954	916	0.00
12	A_g	446	428	0.00
13	A_g	351	337	0.00
14	A_u	1064	1022	50.15
15	A_u	975	936	4.05
16	A_u	920	884	75.88
17	A_u	711	683	7.98
18	A_u	255	245	1.27
19	A_u	101	97	0.24
20	B_g	1031	990	0.00
21	B_g	925	888	0.00
22	B_g	898	863	0.00
23	B_g	618	594	0.00
24	B_g	227	218	0.00
25	B_u	3248	3120	31.83
26	B_u	3165	3040	12.08
27	B_u	3158	3033	63.09
28	B_u	3144	3019	0.15
29	B_u	1709	1641	16.44
30	B_u	1488	1429	2.06
31	B_u	1340	1287	3.49
32	B_u	1297	1245	2.76
33	B_u	1170	1124	5.67
34	B_u	987	948	2.82
35	B_u	543	521	5.71
36	B_u	147	142	1.98

Atom	x (Å)	y (Å)
C1	0.000	0.676
C2	0.000	-0.676
C3	1.197	1.494
C4	-1.197	-1.494
C5	1.201	2.837
C6	-1.201	-2.837
H7	0.954	-1.205
H8	-0.954	1.205
H9	2.148	0.960
H10	-2.148	-0.960
H11	2.126	3.406
H12	-2.126	-3.406
H13	-0.276	-3.409
H14	0.276	3.409

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3523	1.4500	2.4784	2.4721	3.7127	2.1092	1.0910	2.1668	2.7000	3.4599	4.6025	4.0940	2.7463
C2	1.3523		2.4784	1.4500	3.7127	2.4721	1.0910	2.1092	2.7000	2.1668	4.6025	3.4599	2.7463	4.0940
C3	1.4500	2.4784		3.8291	1.3431	4.9506	2.7096	2.1711	1.0905	4.1488	2.1256	5.9205	5.1190	2.1251
C4	2.4784	1.4500	3.8291		4.9506	1.3431	2.1711	2.7096	4.1488	1.0905	5.9205	2.1256	2.1251	5.1190
C5	2.4721	3.7127	1.3431	4.9506		6.1613	4.0492	2.7036	2.1026	5.0627	1.0856	7.0740	6.4177	1.0878
C6	3.7127	2.4721	4.9506	1.3431	6.1613		2.7036	4.0492	5.0627	2.1026	7.0740	1.0856	1.0878	6.4177
H7	2.1092	1.0910	2.7096	2.1711	4.0492	2.7036		3.0740	2.4718	3.1122	4.7574	3.7857	2.5238	4.6631
H8	1.0910	2.1092	2.1711	2.7096	2.7036	4.0492	3.0740		3.1122	2.4718	3.7857	4.7574	4.6631	2.5238
H9	2.1668	2.7000	1.0905	4.1488	2.1026	5.0627	2.4718	3.1122		4.7055	2.4467	6.1093	4.9956	3.0828
H10	2.7000	2.1668	4.1488	1.0905	5.0627	2.1026	3.1122	2.4718	4.7055		6.1093	2.4467	3.0828	4.9956
H11	3.4599	4.6025	2.1256	5.9205	1.0856	7.0740	4.7574	3.7857	2.4467	6.1093		8.0299	7.2254	1.8498
H12	4.6025	3.4599	5.9205	2.1256	7.0740	1.0856	3.7857	4.7574	6.1093	2.4467	8.0299		1.8498	7.2254
H13	4.0940	2.7463	5.1190	2.1251	6.4177	1.0878	2.5238	4.6631	4.9956	3.0828	7.2254	1.8498		6.8394
H14	2.7463	4.0940	2.1251	5.1190	1.0878	6.4177	4.6631	2.5238	3.0828	4.9956	1.8498	7.2254	6.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.326	C1	C2	H7	118.986
C1	C3	C5	124.481	C1	C3	H9	116.340
C2	C1	C3	124.326	C2	C1	H8	118.986
C2	C4	C6	124.481	C2	C4	H10	116.340
C3	C1	H8	116.688	C3	C5	H11	121.783
C3	C5	H14	121.553	C4	C2	H7	116.688
C4	C6	H12	121.783	C4	C6	H13	121.553
C5	C3	H9	119.179	C6	C4	H10	119.179
H11	C5	H14	116.664	H12	C6	H13	116.664

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	AIM	ESP
1	C	-0.122	-0.128	-0.033	-0.137
2	C	-0.122	-0.128	-0.033	-0.178
3	C	-0.060	0.017	-0.020	-0.036
4	C	-0.060	0.017	-0.020	-0.009
5	C	-0.355	-0.372	-0.095	-0.394
6	C	-0.355	-0.372	-0.095	-0.404
7	H	0.124	0.117	0.032	0.149
8	H	0.124	0.117	0.032	0.142
9	H	0.127	0.077	0.033	0.113
10	H	0.127	0.077	0.033	0.107
11	H	0.145	0.142	0.044	0.159
12	H	0.145	0.142	0.044	0.161
13	H	0.141	0.147	0.038	0.165
14	H	0.141	0.147	0.038	0.162

	x	y	z
x	9.859	4.612	0.000
y	4.612	21.560	0.000
z	0.000	0.000	3.315

<r²>	257.206
(<r²>)^1/2	16.038

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

using model chemistry: B3LYP/6-31G*

States and conformations

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