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	hartrees
Energy at 0K	-233.331732
Energy at 298.15K	-233.340346
Nuclear repulsion energy	217.985080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3187	3049	0.00
2	A_g	3002	2872	0.00
3	A_g	1783	1705	0.00
4	A_g	1492	1427	0.00
5	A_g	1237	1183	0.00
6	A_g	873	836	0.00
7	A_g	541	518	0.00
8	A_u	1224	1171	0.00
9	A_u	1000	957	0.00
10	A_u	382	365	0.00
11	B_1g	3163	3026	0.00
12	B_1g	1423	1361	0.00
13	B_1g	1373	1314	0.00
14	B_1g	1059	1013	0.00
15	B_1g	577	552	0.00
16	B_1u	3017	2887	54.32
17	B_1u	996	953	19.79
18	B_1u	634	606	62.41
19	B_1u	122	117	0.96
20	B_2g	3018	2888	0.00
21	B_2g	1018	974	0.00
22	B_2g	973	931	0.00
23	B_2g	404	387	0.00
24	B_2u	3185	3047	86.03
25	B_2u	1736	1661	6.07
26	B_2u	1402	1341	0.01
27	B_2u	1187	1136	0.01
28	B_2u	962	920	0.08
29	B_3g	1231	1178	0.00
30	B_3g	724	693	0.00
31	B_3u	3163	3026	20.10
32	B_3u	3003	2873	96.69
33	B_3u	1495	1430	4.25
34	B_3u	1452	1389	0.01
35	B_3u	972	930	0.32
36	B_3u	909	870	10.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.498	0.000	0.000
C2	-1.498	0.000	0.000
C3	-0.667	1.251	0.000
C4	0.667	1.251	0.000
C5	-0.667	-1.251	0.000
C6	0.667	-1.251	0.000
H7	1.206	-2.198	0.000
H8	-1.206	-2.198	0.000
H9	1.206	2.198	0.000
H10	-1.206	2.198	0.000
H11	2.174	0.000	0.872
H12	-2.174	0.000	0.872
H13	2.174	0.000	-0.872
H14	-2.174	0.000	-0.872

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9961	2.5007	1.5022	2.5007	1.5022	2.2176	3.4850	2.2176	3.4850	1.1029	3.7740	1.1029	3.7740
C2	2.9961		1.5022	2.5007	1.5022	2.5007	3.4850	2.2176	3.4850	2.2176	3.7740	1.1029	3.7740	1.1029
C3	2.5007	1.5022		1.3340	2.5027	2.8360	3.9254	3.4915	2.0989	1.0897	3.2244	2.1439	3.2244	2.1439
C4	1.5022	2.5007	1.3340		2.8360	2.5027	3.4915	3.9254	1.0897	2.0989	2.1439	3.2244	2.1439	3.2244
C5	2.5007	1.5022	2.5027	2.8360		1.3340	2.0989	1.0897	3.9254	3.4915	3.2244	2.1439	3.2244	2.1439
C6	1.5022	2.5007	2.8360	2.5027	1.3340		1.0897	2.0989	3.4915	3.9254	2.1439	3.2244	2.1439	3.2244
H7	2.2176	3.4850	3.9254	3.4915	2.0989	1.0897		2.4123	4.3965	5.0149	2.5551	4.1252	2.5551	4.1252
H8	3.4850	2.2176	3.4915	3.9254	1.0897	2.0989	2.4123		5.0149	4.3965	4.1252	2.5551	4.1252	2.5551
H9	2.2176	3.4850	2.0989	1.0897	3.9254	3.4915	4.3965	5.0149		2.4123	2.5551	4.1252	2.5551	4.1252
H10	3.4850	2.2176	1.0897	2.0989	3.4915	3.9254	5.0149	4.3965	2.4123		4.1252	2.5551	4.1252	2.5551
H11	1.1029	3.7740	3.2244	2.1439	3.2244	2.1439	2.5551	4.1252	2.5551	4.1252		4.3480	1.7431	4.6843
H12	3.7740	1.1029	2.1439	3.2244	2.1439	3.2244	4.1252	2.5551	4.1252	2.5551	4.3480		4.6843	1.7431
H13	1.1029	3.7740	3.2244	2.1439	3.2244	2.1439	2.5551	4.1252	2.5551	4.1252	1.7431	4.6843		4.3480
H14	3.7740	1.1029	2.1439	3.2244	2.1439	3.2244	4.1252	2.5551	4.1252	2.5551	4.6843	1.7431	4.3480

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.589	C1	C4	H9	116.755
C1	C6	C5	123.589	C1	C6	H7	116.755
C2	C3	C4	123.589	C2	C3	H10	116.755
C2	C5	C6	123.589	C2	C5	H8	116.755
C3	C2	C5	112.822	C3	C2	H12	109.819
C3	C2	H14	109.819	C3	C4	H9	119.656
C4	C1	C6	112.822	C4	C1	H11	109.819
C4	C1	H13	109.819	C4	C3	H10	119.656
C5	C2	H12	109.819	C5	C2	H14	109.819
C5	C6	H7	119.656	C6	C1	H11	109.819
C6	C1	H13	109.819	C6	C5	H8	119.656
H11	C1	H13	104.409	H12	C2	H14	104.409

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.395	0.237
2	C	-0.395	0.226
3	C	-0.131	-0.219
4	C	-0.131	-0.228
5	C	-0.131	-0.219
6	C	-0.131	-0.228
7	H	0.150	0.112
8	H	0.150	0.110
9	H	0.150	0.112
10	H	0.150	0.110
11	H	0.178	-0.004
12	H	0.178	-0.002
13	H	0.178	-0.004
14	H	0.178	-0.002

<r²>	144.371
(<r²>)^1/2	12.015

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

using model chemistry: B3PW91/6-31G*

States and conformations

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