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	hartrees
Energy at 0K	-232.029994
Energy at 298.15K	-232.038776
HF Energy	-232.029994
Nuclear repulsion energy	218.664674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3226	3056	10.86
2	A	3184	3016	0.02
3	A	3111	2947	16.38
4	A	3048	2887	8.27
5	A	1679	1590	1.05
6	A	1532	1451	6.17
7	A	1464	1387	1.93
8	A	1378	1305	1.25
9	A	1303	1234	5.49
10	A	1217	1152	0.14
11	A	1085	1028	1.00
12	A	1070	1013	0.27
13	A	1037	983	0.11
14	A	960	910	0.67
15	A	861	816	1.43
16	A	805	763	1.90
17	A	581	550	0.28
18	A	535	506	0.27
19	A	195	185	0.37
20	B	3213	3043	18.86
21	B	3182	3014	4.94
22	B	3115	2951	11.53
23	B	3056	2894	23.09
24	B	1739	1648	1.18
25	B	1525	1444	5.28
26	B	1431	1355	4.42
27	B	1399	1325	3.72
28	B	1245	1179	2.02
29	B	1239	1174	3.68
30	B	1046	991	0.51
31	B	1019	965	3.40
32	B	935	886	5.39
33	B	777	736	16.03
34	B	704	667	85.29
35	B	485	459	8.62
36	B	293	277	1.44

Atom	x (Å)	y (Å)	z (Å)
C1	-0.056	1.425	0.112
C2	0.056	0.736	1.254
C3	-0.056	-0.736	1.254
C4	0.056	-1.425	0.112
C5	0.336	-0.696	-1.193
C6	-0.336	0.696	-1.193
H7	-0.007	2.508	0.101
H8	0.215	1.240	2.201
H9	-0.215	-1.240	2.201
H10	0.007	-2.508	0.101
H11	-0.017	-1.282	-2.046
H12	1.425	-0.573	-1.299
H13	0.017	1.282	-2.046
H14	-1.425	0.573	-1.299

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3382	2.4445	2.8520	2.5208	1.5212	1.0846	2.1144	3.3900	3.9338	3.4628	2.8592	2.1647	2.1425
C2	1.3382		1.4772	2.4445	2.8493	2.4790	2.1153	1.0843	2.2086	3.4441	3.8699	3.1787	3.3458	2.9562
C3	2.4445	1.4772		1.3382	2.4790	2.8493	3.4441	2.2086	1.0843	2.1153	3.3458	2.9562	3.8699	3.1787
C4	2.8520	2.4445	1.3382		1.5212	2.5208	3.9338	3.3900	2.1144	1.0846	2.1647	2.1425	3.4628	2.8592
C5	2.5208	2.8493	2.4790	1.5212		1.5450	3.4723	3.9095	3.4816	2.2512	1.0940	1.1009	2.1778	2.1724
C6	1.5212	2.4790	2.8493	2.5208	1.5450		2.2512	3.4816	3.9095	3.4723	2.1778	2.1724	1.0940	1.1009
H7	1.0846	2.1153	3.4441	3.9338	3.4723	2.2512		2.4635	4.3021	5.0167	4.3566	3.6743	2.4726	2.7777
H8	2.1144	1.0843	2.2086	3.3900	3.9095	3.4816	2.4635		2.5178	4.3021	4.9458	4.1231	4.2525	3.9223
H9	3.3900	2.2086	1.0843	2.1144	3.4816	3.9095	4.3021	2.5178		2.4635	4.2525	3.9223	4.9458	4.1231
H10	3.9338	3.4441	2.1153	1.0846	2.2512	3.4723	5.0167	4.3021	2.4635		2.4726	2.7777	4.3566	3.6743
H11	3.4628	3.8699	3.3458	2.1647	1.0940	2.1778	4.3566	4.9458	4.2525	2.4726		1.7722	2.5650	2.4460
H12	2.8592	3.1787	2.9562	2.1425	1.1009	2.1724	3.6743	4.1231	3.9223	2.7777	1.7722		2.4460	3.0711
H13	2.1647	3.3458	3.8699	3.4628	2.1778	1.0940	2.4726	4.2525	4.9458	4.3566	2.5650	2.4460		1.7722
H14	2.1425	2.9562	3.1787	2.8592	2.1724	1.1009	2.7777	3.9223	4.1231	3.6743	2.4460	3.0711	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.222	C1	C2	H8	121.225
C1	C3	C5	61.590	C1	C3	H9	144.978
C2	C1	C3	31.402	C2	C1	H7	121.279
C2	C4	C6	59.879	C2	C4	H10	152.649
C3	C1	H7	152.649	C3	C5	C6	86.905
C3	C5	H11	135.259	C3	C5	H12	104.661
C4	C2	H8	144.978	C4	C6	C5	34.395
C4	C6	H13	143.611	C4	C6	H14	96.290
C5	C3	H9	153.243	C5	C6	H13	110.053
C5	C6	H14	109.234	C6	C4	H10	145.859
C6	C5	H11	110.053	C6	C5	H12	109.234
H11	C5	H12	107.687	H13	C6	H14	107.687

All results from a given calculation for C₆H₈ (1,3-Cyclohexadiene)

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	-0.186
2	C	-0.217
3	C	-0.217
4	C	-0.186
5	C	-0.434
6	C	-0.434
7	H	0.203
8	H	0.203
9	H	0.203
10	H	0.203
11	H	0.208
12	H	0.221
13	H	0.208
14	H	0.221

	x	y	z	Total
	0.000	0.000	-0.410	0.410
CHELPG
AIM
ESP

	x	y	z
x	4.507	-0.137	0.000
y	-0.137	9.342	0.000
z	0.000	0.000	9.531

<r²>	141.991
(<r²>)^1/2	11.916

All results from a given calculation for C6H8 (1,3-Cyclohexadiene)

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

States and conformations

All results from a given calculation for C₆H₈ (1,3-Cyclohexadiene)