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	hartrees
Energy at 0K	-233.441273
Energy at 298.15K	-233.449977
Nuclear repulsion energy	219.175506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3183	3053	0.00
2	A_g	3006	2884	0.00
3	A_g	1776	1704	0.00
4	A_g	1465	1405	0.00
5	A_g	1231	1181	0.00
6	A_g	877	841	0.00
7	A_g	544	521	0.00
8	A_u	1223	1173	0.00
9	A_u	1017	976	0.00
10	A_u	391	375	0.00
11	B_1g	3158	3029	0.00
12	B_1g	1420	1362	0.00
13	B_1g	1370	1314	0.00
14	B_1g	1054	1011	0.00
15	B_1g	582	558	0.00
16	B_1u	3017	2894	36.08
17	B_1u	991	951	27.44
18	B_1u	635	610	64.17
19	B_1u	120	115	1.02
20	B_2g	3019	2896	0.00
21	B_2g	1035	993	0.00
22	B_2g	970	930	0.00
23	B_2g	416	399	0.00
24	B_2u	3181	3051	65.56
25	B_2u	1729	1658	6.84
26	B_2u	1394	1337	0.44
27	B_2u	1180	1132	0.21
28	B_2u	963	923	0.24
29	B_3g	1226	1176	0.00
30	B_3g	732	703	0.00
31	B_3u	3158	3030	16.45
32	B_3u	3008	2886	82.82
33	B_3u	1469	1409	9.94
34	B_3u	1448	1389	0.56
35	B_3u	981	941	0.47
36	B_3u	910	872	13.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.000	0.000
C2	-1.489	0.000	0.000
C3	-0.663	1.245	0.000
C4	0.663	1.245	0.000
C5	-0.663	-1.245	0.000
C6	0.663	-1.245	0.000
H7	1.197	-2.189	0.000
H8	-1.197	-2.189	0.000
H9	1.197	2.189	0.000
H10	-1.197	2.189	0.000
H11	2.162	0.000	0.867
H12	-2.162	0.000	0.867
H13	2.162	0.000	-0.867
H14	-2.162	0.000	-0.867

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9789	2.4863	1.4944	2.4863	1.4944	2.2085	3.4650	2.2085	3.4650	1.0973	3.7529	1.0973	3.7529
C2	2.9789		1.4944	2.4863	1.4944	2.4863	3.4650	2.2085	3.4650	2.2085	3.7529	1.0973	3.7529	1.0973
C3	2.4863	1.4944		1.3255	2.4899	2.8207	3.9050	3.4752	2.0852	1.0845	3.2063	2.1329	3.2063	2.1329
C4	1.4944	2.4863	1.3255		2.8207	2.4899	3.4752	3.9050	1.0845	2.0852	2.1329	3.2063	2.1329	3.2063
C5	2.4863	1.4944	2.4899	2.8207		1.3255	2.0852	1.0845	3.9050	3.4752	3.2063	2.1329	3.2063	2.1329
C6	1.4944	2.4863	2.8207	2.4899	1.3255		1.0845	2.0852	3.4752	3.9050	2.1329	3.2063	2.1329	3.2063
H7	2.2085	3.4650	3.9050	3.4752	2.0852	1.0845		2.3931	4.3780	4.9894	2.5447	4.1016	2.5447	4.1016
H8	3.4650	2.2085	3.4752	3.9050	1.0845	2.0852	2.3931		4.9894	4.3780	4.1016	2.5447	4.1016	2.5447
H9	2.2085	3.4650	2.0852	1.0845	3.9050	3.4752	4.3780	4.9894		2.3931	2.5447	4.1016	2.5447	4.1016
H10	3.4650	2.2085	1.0845	2.0852	3.4752	3.9050	4.9894	4.3780	2.3931		4.1016	2.5447	4.1016	2.5447
H11	1.0973	3.7529	3.2063	2.1329	3.2063	2.1329	2.5447	4.1016	2.5447	4.1016		4.3239	1.7340	4.6587
H12	3.7529	1.0973	2.1329	3.2063	2.1329	3.2063	4.1016	2.5447	4.1016	2.5447	4.3239		4.6587	1.7340
H13	1.0973	3.7529	3.2063	2.1329	3.2063	2.1329	2.5447	4.1016	2.5447	4.1016	1.7340	4.6587		4.3239
H14	3.7529	1.0973	2.1329	3.2063	2.1329	3.2063	4.1016	2.5447	4.1016	2.5447	4.6587	1.7340	4.3239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.586	C1	C4	H9	116.928
C1	C6	C5	123.586	C1	C6	H7	116.928
C2	C3	C4	123.586	C2	C3	H10	116.928
C2	C5	C6	123.586	C2	C5	H8	116.928
C3	C2	C5	112.828	C3	C2	H12	109.819
C3	C2	H14	109.819	C3	C4	H9	119.486
C4	C1	C6	112.828	C4	C1	H11	109.819
C4	C1	H13	109.819	C4	C3	H10	119.486
C5	C2	H12	109.819	C5	C2	H14	109.819
C5	C6	H7	119.486	C6	C1	H11	109.819
C6	C1	H13	109.819	C6	C5	H8	119.486
H11	C1	H13	104.399	H12	C2	H14	104.399

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.070
2	C	-0.070
3	C	-0.146
4	C	-0.146
5	C	-0.146
6	C	-0.146
7	H	0.101
8	H	0.101
9	H	0.101
10	H	0.101
11	H	0.080
12	H	0.080
13	H	0.080
14	H	0.080

<r²>	143.419
(<r²>)^1/2	11.976

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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