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	hartrees
Energy at 0K	-233.350035
Energy at 298.15K	-233.358629
Nuclear repulsion energy	217.932596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	3060	0.00
2	A_g	3002	2882	0.00
3	A_g	1765	1694	0.00
4	A_g	1464	1406	0.00
5	A_g	1227	1178	0.00
6	A_g	870	835	0.00
7	A_g	540	518	0.00
8	A_u	1213	1164	0.00
9	A_u	997	957	0.00
10	A_u	382	367	0.00
11	B_1g	3164	3038	0.00
12	B_1g	1413	1357	0.00
13	B_1g	1359	1304	0.00
14	B_1g	1050	1009	0.00
15	B_1g	577	554	0.00
16	B_1u	3018	2897	34.12
17	B_1u	984	944	34.21
18	B_1u	628	603	80.27
19	B_1u	110	106	1.65
20	B_2g	3019	2899	0.00
21	B_2g	1013	972	0.00
22	B_2g	959	921	0.00
23	B_2g	400	384	0.00
24	B_2u	3186	3059	76.15
25	B_2u	1717	1648	11.72
26	B_2u	1388	1332	0.22
27	B_2u	1179	1132	0.02
28	B_2u	957	918	0.32
29	B_3g	1218	1169	0.00
30	B_3g	720	691	0.00
31	B_3u	3164	3037	18.61
32	B_3u	3003	2883	90.80
33	B_3u	1467	1409	9.29
34	B_3u	1437	1379	0.30
35	B_3u	968	929	0.46
36	B_3u	905	868	13.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	0.000	0.000
C2	-1.499	0.000	0.000
C3	-0.668	1.252	0.000
C4	0.668	1.252	0.000
C5	-0.668	-1.252	0.000
C6	0.668	-1.252	0.000
H7	1.204	-2.200	0.000
H8	-1.204	-2.200	0.000
H9	1.204	2.200	0.000
H10	-1.204	2.200	0.000
H11	2.174	0.000	0.871
H12	-2.174	0.000	0.871
H13	2.174	0.000	-0.871
H14	-2.174	0.000	-0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9972	2.5022	1.5020	2.5022	1.5020	2.2192	3.4844	2.2192	3.4844	1.1019	3.7741	1.1019	3.7741
C2	2.9972		1.5020	2.5022	1.5020	2.5022	3.4844	2.2192	3.4844	2.2192	3.7741	1.1019	3.7741	1.1019
C3	2.5022	1.5020		1.3363	2.5030	2.8374	3.9261	3.4924	2.0984	1.0889	3.2250	2.1427	3.2250	2.1427
C4	1.5020	2.5022	1.3363		2.8374	2.5030	3.4924	3.9261	1.0889	2.0984	2.1427	3.2250	2.1427	3.2250
C5	2.5022	1.5020	2.5030	2.8374		1.3363	2.0984	1.0889	3.9261	3.4924	3.2250	2.1427	3.2250	2.1427
C6	1.5020	2.5022	2.8374	2.5030	1.3363		1.0889	2.0984	3.4924	3.9261	2.1427	3.2250	2.1427	3.2250
H7	2.2192	3.4844	3.9261	3.4924	2.0984	1.0889		2.4078	4.3991	5.0149	2.5567	4.1236	2.5567	4.1236
H8	3.4844	2.2192	3.4924	3.9261	1.0889	2.0984	2.4078		5.0149	4.3991	4.1236	2.5567	4.1236	2.5567
H9	2.2192	3.4844	2.0984	1.0889	3.9261	3.4924	4.3991	5.0149		2.4078	2.5567	4.1236	2.5567	4.1236
H10	3.4844	2.2192	1.0889	2.0984	3.4924	3.9261	5.0149	4.3991	2.4078		4.1236	2.5567	4.1236	2.5567
H11	1.1019	3.7741	3.2250	2.1427	3.2250	2.1427	2.5567	4.1236	2.5567	4.1236		4.3474	1.7417	4.6833
H12	3.7741	1.1019	2.1427	3.2250	2.1427	3.2250	4.1236	2.5567	4.1236	2.5567	4.3474		4.6833	1.7417
H13	1.1019	3.7741	3.2250	2.1427	3.2250	2.1427	2.5567	4.1236	2.5567	4.1236	1.7417	4.6833		4.3474
H14	3.7741	1.1019	2.1427	3.2250	2.1427	3.2250	4.1236	2.5567	4.1236	2.5567	4.6833	1.7417	4.3474

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.566	C1	C4	H9	116.964
C1	C6	C5	123.566	C1	C6	H7	116.964
C2	C3	C4	123.566	C2	C3	H10	116.964
C2	C5	C6	123.566	C2	C5	H8	116.964
C3	C2	C5	112.868	C3	C2	H12	109.801
C3	C2	H14	109.801	C3	C4	H9	119.470
C4	C1	C6	112.868	C4	C1	H11	109.801
C4	C1	H13	109.801	C4	C3	H10	119.470
C5	C2	H12	109.801	C5	C2	H14	109.801
C5	C6	H7	119.470	C6	C1	H11	109.801
C6	C1	H13	109.801	C6	C5	H8	119.470
H11	C1	H13	104.433	H12	C2	H14	104.433

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

using model chemistry: B3PW91/6-31+G**

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	-0.635
2	C	-0.635
3	C	0.005
4	C	0.005
5	C	0.005
6	C	0.005
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.171
12	H	0.171
13	H	0.171
14	H	0.171

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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