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	hartrees
Energy at 0K	-233.303954
Energy at 298.15K	-233.312560
Nuclear repulsion energy	218.577225

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	3013	2877	0.00
3	A_g	1790	1709	0.00
4	A_g	1470	1404	0.00
5	A_g	1229	1174	0.00
6	A_g	878	839	0.00
7	A_g	536	511	0.00
8	A_u	1213	1158	0.00
9	A_u	1003	958	0.00
10	A_u	380	363	0.00
11	B_1g	3171	3028	0.00
12	B_1g	1420	1355	0.00
13	B_1g	1359	1298	0.00
14	B_1g	1054	1006	0.00
15	B_1g	568	542	0.00
16	B_1u	3032	2895	48.62
17	B_1u	987	943	19.72
18	B_1u	630	602	56.17
19	B_1u	118	112	1.02
20	B_2g	3033	2896	0.00
21	B_2g	1019	973	0.00
22	B_2g	965	921	0.00
23	B_2g	403	385	0.00
24	B_2u	3193	3049	79.60
25	B_2u	1743	1665	6.27
26	B_2u	1394	1331	0.01
27	B_2u	1178	1124	0.03
28	B_2u	964	921	0.03
29	B_3g	1219	1163	0.00
30	B_3g	725	693	0.00
31	B_3u	3171	3028	16.00
32	B_3u	3015	2879	88.02
33	B_3u	1474	1407	4.71
34	B_3u	1442	1377	0.01
35	B_3u	966	922	0.41
36	B_3u	910	869	11.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.000	0.000
C2	-1.495	0.000	0.000
C3	-0.665	1.247	0.000
C4	0.665	1.247	0.000
C5	-0.665	-1.247	0.000
C6	0.665	-1.247	0.000
H7	1.202	-2.193	0.000
H8	-1.202	-2.193	0.000
H9	1.202	2.193	0.000
H10	-1.202	2.193	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		2.9894	2.4943	1.4978	2.4943	1.4978	2.2126	3.4755	2.2126	3.4755	1.0999	3.7650	1.0999	3.7650
C2	2.9894		1.4978	2.4943	1.4978	2.4943	3.4755	2.2126	3.4755	2.2126	3.7650	1.0999	3.7650	1.0999
C3	2.4943	1.4978		1.3308	2.4945	2.8272	3.9143	3.4819	2.0929	1.0873	3.2160	2.1380	3.2160	2.1380
C4	1.4978	2.4943	1.3308		2.8272	2.4945	3.4819	3.9143	1.0873	2.0929	2.1380	3.2160	2.1380	3.2160
C5	2.4943	1.4978	2.4945	2.8272		1.3308	2.0929	1.0873	3.9143	3.4819	3.2160	2.1380	3.2160	2.1380
C6	1.4978	2.4943	2.8272	2.4945	1.3308		1.0873	2.0929	3.4819	3.9143	2.1380	3.2160	2.1380	3.2160
H7	2.2126	3.4755	3.9143	3.4819	2.0929	1.0873		2.4030	4.3862	5.0014	2.5496	4.1138	2.5496	4.1138
H8	3.4755	2.2126	3.4819	3.9143	1.0873	2.0929	2.4030		5.0014	4.3862	4.1138	2.5496	4.1138	2.5496
H9	2.2126	3.4755	2.0929	1.0873	3.9143	3.4819	4.3862	5.0014		2.4030	2.5496	4.1138	2.5496	4.1138
H10	3.4755	2.2126	1.0873	2.0929	3.4819	3.9143	5.0014	4.3862	2.4030		4.1138	2.5496	4.1138	2.5496
H11	1.0999	3.7650	3.2160	2.1380	3.2160	2.1380	2.5496	4.1138	2.5496	4.1138		4.3373	1.7384	4.6727
H12	3.7650	1.0999	2.1380	3.2160	2.1380	3.2160	4.1138	2.5496	4.1138	2.5496	4.3373		4.6727	1.7384
H13	1.0999	3.7650	3.2160	2.1380	3.2160	2.1380	2.5496	4.1138	2.5496	4.1138	1.7384	4.6727		4.3373
H14	3.7650	1.0999	2.1380	3.2160	2.1380	3.2160	4.1138	2.5496	4.1138	2.5496	4.6727	1.7384	4.3373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.620	C1	C4	H9	116.835
C1	C6	C5	123.620	C1	C6	H7	116.835
C2	C3	C4	123.620	C2	C3	H10	116.835
C2	C5	C6	123.620	C2	C5	H8	116.835
C3	C2	C5	112.760	C3	C2	H12	109.832
C3	C2	H14	109.832	C3	C4	H9	119.544
C4	C1	C6	112.760	C4	C1	H11	109.832
C4	C1	H13	109.832	C4	C3	H10	119.544
C5	C2	H12	109.832	C5	C2	H14	109.832
C5	C6	H7	119.544	C6	C1	H11	109.832
C6	C1	H13	109.832	C6	C5	H8	119.544
H11	C1	H13	104.424	H12	C2	H14	104.424

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

using model chemistry: B1B95/6-31G**

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
1	C	-0.280
2	C	-0.280
3	C	-0.094
4	C	-0.094
5	C	-0.094
6	C	-0.094
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134

<r²>	143.725
(<r²>)^1/2	11.989

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

using model chemistry: B1B95/6-31G**

States and conformations

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