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	hartrees
Energy at 0K	-233.241898
Energy at 298.15K	-233.248866
HF Energy	-233.241898
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3130	0.00
2	A_g	3106	3046	0.00
3	A_g	3090	3029	0.00
4	A_g	3083	3023	0.00
5	A_g	1658	1626	0.00
6	A_g	1612	1580	0.00
7	A_g	1424	1396	0.00
8	A_g	1318	1293	0.00
9	A_g	1299	1274	0.00
10	A_g	1214	1190	0.00
11	A_g	937	919	0.00
12	A_g	440	431	0.00
13	A_g	346	339	0.00
14	A_u	1036	1015	53.27
15	A_u	937	919	2.16
16	A_u	872	855	76.82
17	A_u	689	676	7.84
18	A_u	247	243	1.21
19	A_u	95	93	0.33
20	B_g	999	979	0.00
21	B_g	878	861	0.00
22	B_g	861	845	0.00
23	B_g	599	587	0.00
24	B_g	226	221	0.00
25	B_u	3192	3130	40.75
26	B_u	3106	3045	19.61
27	B_u	3096	3035	79.33
28	B_u	3082	3021	0.49
29	B_u	1662	1629	15.85
30	B_u	1460	1431	1.65
31	B_u	1313	1287	3.37
32	B_u	1273	1248	2.70
33	B_u	1156	1134	5.00
34	B_u	971	952	3.16
35	B_u	535	525	6.07
36	B_u	143	140	1.69

Atom	x (Å)	y (Å)
C1	-0.002	0.681
C2	0.002	-0.681
C3	1.191	1.500
C4	-1.191	-1.500
C5	1.191	2.852
C6	-1.191	-2.852
H7	0.963	-1.207
H8	-0.963	1.207
H9	2.148	0.967
H10	-2.148	-0.967
H11	2.118	3.426
H12	-2.118	-3.426
H13	-0.259	-3.421
H14	0.259	3.421

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3623	1.4472	2.4843	2.4772	3.7279	2.1204	1.0954	2.1686	2.7055	3.4680	4.6200	4.1101	2.7522
C2	1.3623		2.4843	1.4472	3.7279	2.4772	1.0954	2.1204	2.7055	2.1686	4.6200	3.4680	2.7522	4.1101
C3	1.4472	2.4843		3.8309	1.3520	4.9614	2.7166	2.1739	1.0951	4.1513	2.1372	5.9341	5.1302	2.1352
C4	2.4843	1.4472	3.8309		4.9614	1.3520	2.1739	2.7166	4.1513	1.0951	5.9341	2.1372	2.1352	5.1302
C5	2.4772	3.7279	1.3520	4.9614		6.1815	4.0655	2.7103	2.1140	5.0726	1.0899	7.0966	6.4384	1.0921
C6	3.7279	2.4772	4.9614	1.3520	6.1815		2.7103	4.0655	5.0726	2.1140	7.0966	1.0899	1.0921	6.4384
H7	2.1204	1.0954	2.7166	2.1739	4.0655	2.7103		3.0881	2.4757	3.1199	4.7747	3.7965	2.5287	4.6812
H8	1.0954	2.1204	2.1739	2.7166	2.7103	4.0655	3.0881		3.1199	2.4757	3.7965	4.7747	4.6812	2.5287
H9	2.1686	2.7055	1.0951	4.1513	2.1140	5.0726	2.4757	3.1199		4.7105	2.4593	6.1229	5.0044	3.0969
H10	2.7055	2.1686	4.1513	1.0951	5.0726	2.1140	3.1199	2.4757	4.7105		6.1229	2.4593	3.0969	5.0044
H11	3.4680	4.6200	2.1372	5.9341	1.0899	7.0966	4.7747	3.7965	2.4593	6.1229		8.0552	7.2476	1.8588
H12	4.6200	3.4680	5.9341	2.1372	7.0966	1.0899	3.7965	4.7747	6.1229	2.4593	8.0552		1.8588	7.2476
H13	4.1101	2.7522	5.1302	2.1352	6.4384	1.0921	2.5287	4.6812	5.0044	3.0969	7.2476	1.8588		6.8615
H14	2.7522	4.1101	2.1352	5.1302	1.0921	6.4384	4.6812	2.5287	3.0969	5.0044	1.8588	7.2476	6.8615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	124.299	C1	C2	H7	119.021
C1	C3	C5	124.391	C1	C3	H9	116.334
C2	C1	C3	124.299	C2	C1	H8	119.021
C2	C4	C6	124.391	C2	C4	H10	116.334
C3	C1	H8	116.681	C3	C5	H11	121.814
C3	C5	H14	121.432	C4	C2	H7	116.681
C4	C6	H12	121.814	C4	C6	H13	121.432
C5	C3	H9	119.275	C6	C4	H10	119.275
H11	C5	H14	116.754	H12	C6	H13	116.754

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

using model chemistry: B97D3/6-31G*

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
1	C	-0.126
2	C	-0.126
3	C	-0.066
4	C	-0.066
5	C	-0.363
6	C	-0.363
7	H	0.129
8	H	0.129
9	H	0.131
10	H	0.131
11	H	0.149
12	H	0.149
13	H	0.146
14	H	0.146

	x	y	z
x	10.334	5.105	0.000
y	5.105	22.455	0.000
z	0.000	0.000	3.369

<r²>	258.397
(<r²>)^1/2	16.075

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

using model chemistry: B97D3/6-31G*

States and conformations

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