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	hartrees
Energy at 0K	-233.390403
Energy at 298.15K	-233.399048
Nuclear repulsion energy	218.135882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3199	3066	0.00
2	A_g	3013	2888	0.00
3	A_g	1776	1702	0.00
4	A_g	1452	1391	0.00
5	A_g	1223	1172	0.00
6	A_g	880	844	0.00
7	A_g	542	520	0.00
8	A_u	1209	1158	0.00
9	A_u	996	954	0.00
10	A_u	387	371	0.00
11	B_1g	3175	3042	0.00
12	B_1g	1418	1359	0.00
13	B_1g	1352	1295	0.00
14	B_1g	1051	1007	0.00
15	B_1g	579	554	0.00
16	B_1u	3031	2905	32.86
17	B_1u	979	939	31.26
18	B_1u	624	598	68.43
19	B_1u	111	106	1.16
20	B_2g	3033	2907	0.00
21	B_2g	1011	969	0.00
22	B_2g	953	913	0.00
23	B_2g	407	390	0.00
24	B_2u	3197	3064	66.84
25	B_2u	1728	1656	9.66
26	B_2u	1387	1329	0.16
27	B_2u	1171	1122	0.28
28	B_2u	963	923	0.33
29	B_3g	1212	1162	0.00
30	B_3g	719	689	0.00
31	B_3u	3175	3042	16.70
32	B_3u	3015	2889	92.25
33	B_3u	1455	1395	10.23
34	B_3u	1434	1374	0.74
35	B_3u	973	933	0.62
36	B_3u	914	876	13.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	0.000	0.000
C2	-1.497	0.000	0.000
C3	-0.668	1.249	0.000
C4	0.668	1.249	0.000
C5	-0.668	-1.249	0.000
C6	0.668	-1.249	0.000
H7	1.203	-2.200	0.000
H8	-1.203	-2.200	0.000
H9	1.203	2.200	0.000
H10	-1.203	2.200	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		2.9941	2.4988	1.4990	2.4988	1.4990	2.2195	3.4828	2.2195	3.4828	1.1038	3.7729	1.1038	3.7729
C2	2.9941		1.4990	2.4988	1.4990	2.4988	3.4828	2.2195	3.4828	2.2195	3.7729	1.1038	3.7729	1.1038
C3	2.4988	1.4990		1.3351	2.4971	2.8316	3.9231	3.4898	2.0986	1.0917	3.2237	2.1419	3.2237	2.1419
C4	1.4990	2.4988	1.3351		2.8316	2.4971	3.4898	3.9231	1.0917	2.0986	2.1419	3.2237	2.1419	3.2237
C5	2.4988	1.4990	2.4971	2.8316		1.3351	2.0986	1.0917	3.9231	3.4898	3.2237	2.1419	3.2237	2.1419
C6	1.4990	2.4988	2.8316	2.4971	1.3351		1.0917	2.0986	3.4898	3.9231	2.1419	3.2237	2.1419	3.2237
H7	2.2195	3.4828	3.9231	3.4898	2.0986	1.0917		2.4060	4.3999	5.0148	2.5578	4.1234	2.5578	4.1234
H8	3.4828	2.2195	3.4898	3.9231	1.0917	2.0986	2.4060		5.0148	4.3999	4.1234	2.5578	4.1234	2.5578
H9	2.2195	3.4828	2.0986	1.0917	3.9231	3.4898	4.3999	5.0148		2.4060	2.5578	4.1234	2.5578	4.1234
H10	3.4828	2.2195	1.0917	2.0986	3.4898	3.9231	5.0148	4.3999	2.4060		4.1234	2.5578	4.1234	2.5578
H11	1.1038	3.7729	3.2237	2.1419	3.2237	2.1419	2.5578	4.1234	2.5578	4.1234		4.3475	1.7440	4.6842
H12	3.7729	1.1038	2.1419	3.2237	2.1419	3.2237	4.1234	2.5578	4.1234	2.5578	4.3475		4.6842	1.7440
H13	1.1038	3.7729	3.2237	2.1419	3.2237	2.1419	2.5578	4.1234	2.5578	4.1234	1.7440	4.6842		4.3475
H14	3.7729	1.1038	2.1419	3.2237	2.1419	3.2237	4.1234	2.5578	4.1234	2.5578	4.6842	1.7440	4.3475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.599	C1	C4	H9	117.031
C1	C6	C5	123.599	C1	C6	H7	117.031
C2	C3	C4	123.599	C2	C3	H10	117.031
C2	C5	C6	123.599	C2	C5	H8	117.031
C3	C2	C5	112.803	C3	C2	H12	109.832
C3	C2	H14	109.832	C3	C4	H9	119.371
C4	C1	C6	112.803	C4	C1	H11	109.832
C4	C1	H13	109.832	C4	C3	H10	119.371
C5	C2	H12	109.832	C5	C2	H14	109.832
C5	C6	H7	119.371	C6	C1	H11	109.832
C6	C1	H13	109.832	C6	C5	H8	119.371
H11	C1	H13	104.373	H12	C2	H14	104.373

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.197
2	C	0.197
3	C	0.475
4	C	0.475
5	C	0.475
6	C	0.475
7	H	-0.549
8	H	-0.549
9	H	-0.549
10	H	-0.549
11	H	-0.025
12	H	-0.025
13	H	-0.025
14	H	-0.025

<r²>	144.744
(<r²>)^1/2	12.031

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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