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	hartrees
Energy at 0K	-233.259324
Energy at 298.15K	-233.267790
HF Energy	-233.259324
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3056	0.00
2	A_g	2924	2867	0.00
3	A_g	1730	1696	0.00
4	A_g	1466	1437	0.00
5	A_g	1215	1191	0.00
6	A_g	849	832	0.00
7	A_g	534	523	0.00
8	A_u	1198	1175	0.00
9	A_u	961	942	0.00
10	A_u	368	360	0.00
11	B_1g	3091	3031	0.00
12	B_1g	1385	1358	0.00
13	B_1g	1348	1322	0.00
14	B_1g	1036	1015	0.00
15	B_1g	569	558	0.00
16	B_1u	2933	2876	72.24
17	B_1u	974	955	16.48
18	B_1u	613	601	56.21
19	B_1u	111	108	0.90
20	B_2g	2934	2877	0.00
21	B_2g	979	960	0.00
22	B_2g	954	935	0.00
23	B_2g	391	383	0.00
24	B_2u	3114	3053	115.15
25	B_2u	1684	1651	8.01
26	B_2u	1369	1342	0.27
27	B_2u	1166	1143	0.01
28	B_2u	936	918	0.00
29	B_3g	1208	1185	0.00
30	B_3g	697	684	0.00
31	B_3u	3091	3031	28.76
32	B_3u	2925	2868	127.45
33	B_3u	1471	1442	2.10
34	B_3u	1426	1398	0.12
35	B_3u	954	936	0.17
36	B_3u	884	867	9.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.000	0.000
C2	-1.504	0.000	0.000
C3	-0.671	1.257	0.000
C4	0.671	1.257	0.000
C5	-0.671	-1.257	0.000
C6	0.671	-1.257	0.000
H7	1.213	-2.207	0.000
H8	-1.213	-2.207	0.000
H9	1.213	2.207	0.000
H10	-1.213	2.207	0.000
H11	2.185	0.000	0.874
H12	-2.185	0.000	0.874
H13	2.185	0.000	-0.874
H14	-2.185	0.000	-0.874

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0078	2.5117	1.5081	2.5117	1.5081	2.2258	3.5000	2.2258	3.5000	1.1079	3.7908	1.1079	3.7908
C2	3.0078		1.5081	2.5117	1.5081	2.5117	3.5000	2.2258	3.5000	2.2258	3.7908	1.1079	3.7908	1.1079
C3	2.5117	1.5081		1.3413	2.5141	2.8496	3.9427	3.5059	2.1093	1.0935	3.2400	2.1533	3.2400	2.1533
C4	1.5081	2.5117	1.3413		2.8496	2.5141	3.5059	3.9427	1.0935	2.1093	2.1533	3.2400	2.1533	3.2400
C5	2.5117	1.5081	2.5141	2.8496		1.3413	2.1093	1.0935	3.9427	3.5059	3.2400	2.1533	3.2400	2.1533
C6	1.5081	2.5117	2.8496	2.5141	1.3413		1.0935	2.1093	3.5059	3.9427	2.1533	3.2400	2.1533	3.2400
H7	2.2258	3.5000	3.9427	3.5059	2.1093	1.0935		2.4256	4.4134	5.0360	2.5648	4.1445	2.5648	4.1445
H8	3.5000	2.2258	3.5059	3.9427	1.0935	2.1093	2.4256		5.0360	4.4134	4.1445	2.5648	4.1445	2.5648
H9	2.2258	3.5000	2.1093	1.0935	3.9427	3.5059	4.4134	5.0360		2.4256	2.5648	4.1445	2.5648	4.1445
H10	3.5000	2.2258	1.0935	2.1093	3.5059	3.9427	5.0360	4.4134	2.4256		4.1445	2.5648	4.1445	2.5648
H11	1.1079	3.7908	3.2400	2.1533	3.2400	2.1533	2.5648	4.1445	2.5648	4.1445		4.3695	1.7479	4.7062
H12	3.7908	1.1079	2.1533	3.2400	2.1533	3.2400	4.1445	2.5648	4.1445	2.5648	4.3695		4.7062	1.7479
H13	1.1079	3.7908	3.2400	2.1533	3.2400	2.1533	2.5648	4.1445	2.5648	4.1445	1.7479	4.7062		4.3695
H14	3.7908	1.1079	2.1533	3.2400	2.1533	3.2400	4.1445	2.5648	4.1445	2.5648	4.7062	1.7479	4.3695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.542	C1	C4	H9	116.818
C1	C6	C5	123.542	C1	C6	H7	116.818
C2	C3	C4	123.542	C2	C3	H10	116.818
C2	C5	C6	123.542	C2	C5	H8	116.818
C3	C2	C5	112.916	C3	C2	H12	109.840
C3	C2	H14	109.840	C3	C4	H9	119.640
C4	C1	C6	112.916	C4	C1	H11	109.840
C4	C1	H13	109.840	C4	C3	H10	119.640
C5	C2	H12	109.840	C5	C2	H14	109.840
C5	C6	H7	119.640	C6	C1	H11	109.840
C6	C1	H13	109.840	C6	C5	H8	119.640
H11	C1	H13	104.208	H12	C2	H14	104.208

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)

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	-0.349
2	C	-0.349
3	C	-0.106
4	C	-0.106
5	C	-0.106
6	C	-0.106
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156

<r²>	145.574
(<r²>)^1/2	12.065

All results from a given calculation for C6H8 (1,4-Cyclohexadiene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)