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	hartrees
Energy at 0K	-233.341197
Energy at 298.15K	-233.349792
HF Energy	-233.341197
Nuclear repulsion energy	218.824725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3086	21.03
2	A	3108	3063	7.51
3	A	3020	2976	43.17
4	A	2909	2868	18.14
5	A	1589	1566	1.62
6	A	1450	1429	4.89
7	A	1412	1392	0.48
8	A	1329	1310	1.95
9	A	1243	1225	5.98
10	A	1153	1137	0.08
11	A	1049	1034	2.63
12	A	1019	1004	1.53
13	A	951	937	0.20
14	A	949	935	1.08
15	A	839	827	0.95
16	A	752	741	1.14
17	A	563	555	0.18
18	A	509	502	0.25
19	A	193	190	0.57
20	B	3122	3077	51.96
21	B	3101	3056	0.35
22	B	3019	2975	21.13
23	B	2923	2881	66.32
24	B	1658	1634	0.03
25	B	1440	1420	4.72
26	B	1373	1353	2.60
27	B	1329	1310	0.93
28	B	1181	1164	1.73
29	B	1166	1149	4.88
30	B	993	979	2.82
31	B	937	923	1.98
32	B	913	900	8.30
33	B	743	732	8.44
34	B	651	642	70.85
35	B	470	463	7.08
36	B	287	283	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-0.051	1.424	0.109
C2	0.051	0.730	1.258
C3	-0.051	-0.730	1.258
C4	0.051	-1.424	0.109
C5	0.310	-0.703	-1.191
C6	-0.310	0.703	-1.191
H7	-0.019	2.512	0.111
H8	0.185	1.244	2.207
H9	-0.185	-1.244	2.207
H10	0.019	-2.512	0.111
H11	-0.067	-1.282	-2.042
H12	1.403	-0.624	-1.331
H13	0.067	1.282	-2.042
H14	-1.403	0.624	-1.331

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3461	2.4410	2.8507	2.5197	1.5093	1.0884	2.1190	3.3972	3.9375	3.4578	2.8956	2.1597	2.1317
C2	1.3461		1.4625	2.4410	2.8490	2.4752	2.1209	1.0884	2.2027	3.4389	3.8667	3.2193	3.3461	2.9709
C3	2.4410	1.4625		1.3461	2.4752	2.8490	3.4389	2.2027	1.0884	2.1209	3.3461	2.9709	3.8667	3.2193
C4	2.8507	2.4410	1.3461		1.5093	2.5197	3.9375	3.3972	2.1190	1.0884	2.1597	2.1317	3.4578	2.8956
C5	2.5197	2.8490	2.4752	1.5093		1.5373	3.4850	3.9189	3.4765	2.2477	1.0962	1.1048	2.1741	2.1715
C6	1.5093	2.4752	2.8490	2.5197	1.5373		2.2477	3.4765	3.9189	3.4850	2.1741	2.1715	1.0962	1.1048
H7	1.0884	2.1209	3.4389	3.9375	3.4850	2.2477		2.4587	4.3050	5.0250	4.3633	3.7337	2.4816	2.7497
H8	2.1190	1.0884	2.2027	3.3972	3.9189	3.4765	2.4587		2.5152	4.3050	4.9504	4.1829	4.2517	3.9277
H9	3.3972	2.2027	1.0884	2.1190	3.4765	3.9189	4.3050	2.5152		2.4587	4.2517	3.9277	4.9504	4.1829
H10	3.9375	3.4389	2.1209	1.0884	2.2477	3.4850	5.0250	4.3050	2.4587		2.4816	2.7497	4.3633	3.7337
H11	3.4578	3.8667	3.3461	2.1597	1.0962	2.1741	4.3633	4.9504	4.2517	2.4816		1.7600	2.5678	2.4342
H12	2.8956	3.2193	2.9709	2.1317	1.1048	2.1715	3.7337	4.1829	3.9277	2.7497	1.7600		2.4342	3.0708
H13	2.1597	3.3461	3.8667	3.4578	2.1741	1.0962	2.4816	4.2517	4.9504	4.3633	2.5678	2.4342		1.7600
H14	2.1317	2.9709	3.2193	2.8956	2.1715	1.1048	2.7497	3.9277	4.1829	3.7337	2.4342	3.0708	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.109	C1	C2	H8	120.640
C1	C3	C5	61.660	C1	C3	H9	145.853
C2	C1	C3	31.026	C2	C1	H7	120.832
C2	C4	C6	59.839	C2	C4	H10	151.800
C3	C1	H7	151.800	C3	C5	C6	87.189
C3	C5	H11	135.469	C3	C5	H12	105.689
C4	C2	H8	145.853	C4	C6	C5	33.848
C4	C6	H13	142.902	C4	C6	H14	98.421
C5	C3	H9	152.394	C5	C6	H13	110.165
C5	C6	H14	109.458	C6	C4	H10	147.228
C6	C5	H11	110.165	C6	C5	H12	109.458
H11	C5	H12	106.200	H13	C6	H14	106.200

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

using model chemistry: B97D3/TZVP

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	-0.136
2	C	-0.103
3	C	-0.103
4	C	-0.136
5	C	-0.173
6	C	-0.173
7	H	0.107
8	H	0.090
9	H	0.090
10	H	0.107
11	H	0.106
12	H	0.109
13	H	0.106
14	H	0.109

	x	y	z	Total
	0.000	0.000	-0.477	0.477
CHELPG
AIM
ESP

	x	y	z
x	7.199	-0.208	0.000
y	-0.208	11.694	0.000
z	0.000	0.000	11.543

<r²>	142.297
(<r²>)^1/2	11.929

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

using model chemistry: B97D3/TZVP

States and conformations

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