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	hartrees
Energy at 0K	-233.382429
Energy at 298.15K	-233.391104
Nuclear repulsion energy	218.679360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3196	3051	0.00
2	A_g	3011	2874	0.00
3	A_g	1784	1704	0.00
4	A_g	1466	1399	0.00
5	A_g	1230	1174	0.00
6	A_g	878	838	0.00
7	A_g	539	514	0.00
8	A_u	1215	1160	0.00
9	A_u	1015	969	0.00
10	A_u	388	370	0.00
11	B_1g	3171	3027	0.00
12	B_1g	1413	1349	0.00
13	B_1g	1361	1300	0.00
14	B_1g	1055	1007	0.00
15	B_1g	577	551	0.00
16	B_1u	3028	2891	41.43
17	B_1u	995	950	20.09
18	B_1u	637	608	51.13
19	B_1u	125	120	0.78
20	B_2g	3029	2892	0.00
21	B_2g	1030	983	0.00
22	B_2g	971	927	0.00
23	B_2g	414	395	0.00
24	B_2u	3194	3049	69.58
25	B_2u	1739	1661	5.53
26	B_2u	1394	1331	0.01
27	B_2u	1174	1121	0.02
28	B_2u	963	920	0.03
29	B_3g	1222	1167	0.00
30	B_3g	735	702	0.00
31	B_3u	3171	3027	14.47
32	B_3u	3012	2876	85.69
33	B_3u	1469	1403	5.34
34	B_3u	1443	1377	0.13
35	B_3u	973	929	0.15
36	B_3u	911	870	12.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.000	0.000
C2	-1.493	0.000	0.000
C3	-0.664	1.247	0.000
C4	0.664	1.247	0.000
C5	-0.664	-1.247	0.000
C6	0.664	-1.247	0.000
H7	1.203	-2.192	0.000
H8	-1.203	-2.192	0.000
H9	1.203	2.192	0.000
H10	-1.203	2.192	0.000
H11	2.169	0.000	0.869
H12	-2.169	0.000	0.869
H13	2.169	0.000	-0.869
H14	-2.169	0.000	-0.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9865	2.4921	1.4978	2.4921	1.4978	2.2107	3.4742	2.2107	3.4742	1.1002	3.7634	1.1002	3.7634
C2	2.9865		1.4978	2.4921	1.4978	2.4921	3.4742	2.2107	3.4742	2.2107	3.7634	1.1002	3.7634	1.1002
C3	2.4921	1.4978		1.3283	2.4948	2.8264	3.9129	3.4808	2.0919	1.0868	3.2148	2.1386	3.2148	2.1386
C4	1.4978	2.4921	1.3283		2.8264	2.4948	3.4808	3.9129	1.0868	2.0919	2.1386	3.2148	2.1386	3.2148
C5	2.4921	1.4978	2.4948	2.8264		1.3283	2.0919	1.0868	3.9129	3.4808	3.2148	2.1386	3.2148	2.1386
C6	1.4978	2.4921	2.8264	2.4948	1.3283		1.0868	2.0919	3.4808	3.9129	2.1386	3.2148	2.1386	3.2148
H7	2.2107	3.4742	3.9129	3.4808	2.0919	1.0868		2.4050	4.3830	4.9995	2.5476	4.1135	2.5476	4.1135
H8	3.4742	2.2107	3.4808	3.9129	1.0868	2.0919	2.4050		4.9995	4.3830	4.1135	2.5476	4.1135	2.5476
H9	2.2107	3.4742	2.0919	1.0868	3.9129	3.4808	4.3830	4.9995		2.4050	2.5476	4.1135	2.5476	4.1135
H10	3.4742	2.2107	1.0868	2.0919	3.4808	3.9129	4.9995	4.3830	2.4050		4.1135	2.5476	4.1135	2.5476
H11	1.1002	3.7634	3.2148	2.1386	3.2148	2.1386	2.5476	4.1135	2.5476	4.1135		4.3371	1.7371	4.6720
H12	3.7634	1.1002	2.1386	3.2148	2.1386	3.2148	4.1135	2.5476	4.1135	2.5476	4.3371		4.6720	1.7371
H13	1.1002	3.7634	3.2148	2.1386	3.2148	2.1386	2.5476	4.1135	2.5476	4.1135	1.7371	4.6720		4.3371
H14	3.7634	1.1002	2.1386	3.2148	2.1386	3.2148	4.1135	2.5476	4.1135	2.5476	4.6720	1.7371	4.3371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.610	C1	C4	H9	116.697
C1	C6	C5	123.610	C1	C6	H7	116.697
C2	C3	C4	123.610	C2	C3	H10	116.697
C2	C5	C6	123.610	C2	C5	H8	116.697
C3	C2	C5	112.781	C3	C2	H12	109.863
C3	C2	H14	109.863	C3	C4	H9	119.693
C4	C1	C6	112.781	C4	C1	H11	109.863
C4	C1	H13	109.863	C4	C3	H10	119.693
C5	C2	H12	109.863	C5	C2	H14	109.863
C5	C6	H7	119.693	C6	C1	H11	109.863
C6	C1	H13	109.863	C6	C5	H8	119.693
H11	C1	H13	104.267	H12	C2	H14	104.267

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.346
2	C	-0.346
3	C	-0.086
4	C	-0.086
5	C	-0.086
6	C	-0.086
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.143
12	H	0.143
13	H	0.143
14	H	0.143

<r²>	143.549
(<r²>)^1/2	11.981

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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