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	hartrees
Energy at 0K	-231.131445
Energy at 298.15K	-231.140020
HF Energy	-230.539130
Nuclear repulsion energy	215.426400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3144	3047	0.00
2	A_g	2996	2904	0.00
3	A_g	1725	1672	0.00
4	A_g	1557	1509	0.00
5	A_g	1278	1239	0.00
6	A_g	823	797	0.00
7	A_g	552	535	0.00
8	A_u	1278	1239	0.00
9	A_u	1002	971	0.00
10	A_u	372	361	0.00
11	B_1g	3114	3019	0.00
12	B_1g	1439	1394	0.00
13	B_1g	1389	1346	0.00
14	B_1g	1052	1019	0.00
15	B_1g	587	569	0.00
16	B_1u	3014	2921	43.33
17	B_1u	1029	997	18.23
18	B_1u	649	629	72.83
19	B_1u	83	81	0.44
20	B_2g	3014	2921	0.00
21	B_2g	1035	1003	0.00
22	B_2g	979	949	0.00
23	B_2g	381	369	0.00
24	B_2u	3140	3043	71.26
25	B_2u	1690	1638	0.88
26	B_2u	1394	1351	1.76
27	B_2u	1234	1196	0.80
28	B_2u	917	889	0.50
29	B_3g	1280	1240	0.00
30	B_3g	735	713	0.00
31	B_3u	3116	3020	14.04
32	B_3u	2997	2905	55.70
33	B_3u	1563	1514	3.14
34	B_3u	1475	1429	0.13
35	B_3u	997	966	0.95
36	B_3u	861	834	5.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.523	0.000	0.000
C2	-1.523	0.000	0.000
C3	-0.672	1.271	0.000
C4	0.672	1.271	0.000
C5	-0.672	-1.271	0.000
C6	0.672	-1.271	0.000
H7	1.217	-2.217	0.000
H8	-1.217	-2.217	0.000
H9	1.217	2.217	0.000
H10	-1.217	2.217	0.000
H11	2.184	0.000	0.884
H12	-2.184	0.000	0.884
H13	2.184	0.000	-0.884
H14	-2.184	0.000	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0455	2.5362	1.5293	2.5362	1.5293	2.2382	3.5247	2.2382	3.5247	1.1046	3.8113	1.1046	3.8113
C2	3.0455		1.5293	2.5362	1.5293	2.5362	3.5247	2.2382	3.5247	2.2382	3.8113	1.1046	3.8113	1.1046
C3	2.5362	1.5293		1.3441	2.5416	2.8752	3.9668	3.5304	2.1130	1.0922	3.2492	2.1644	3.2492	2.1644
C4	1.5293	2.5362	1.3441		2.8752	2.5416	3.5304	3.9668	1.0922	2.1130	2.1644	3.2492	2.1644	3.2492
C5	2.5362	1.5293	2.5416	2.8752		1.3441	2.1130	1.0922	3.9668	3.5304	3.2492	2.1644	3.2492	2.1644
C6	1.5293	2.5362	2.8752	2.5416	1.3441		1.0922	2.1130	3.5304	3.9668	2.1644	3.2492	2.1644	3.2492
H7	2.2382	3.5247	3.9668	3.5304	2.1130	1.0922		2.4342	4.4346	5.0587	2.5757	4.1556	2.5757	4.1556
H8	3.5247	2.2382	3.5304	3.9668	1.0922	2.1130	2.4342		5.0587	4.4346	4.1556	2.5757	4.1556	2.5757
H9	2.2382	3.5247	2.1130	1.0922	3.9668	3.5304	4.4346	5.0587		2.4342	2.5757	4.1556	2.5757	4.1556
H10	3.5247	2.2382	1.0922	2.1130	3.5304	3.9668	5.0587	4.4346	2.4342		4.1556	2.5757	4.1556	2.5757
H11	1.1046	3.8113	3.2492	2.1644	3.2492	2.1644	2.5757	4.1556	2.5757	4.1556		4.3689	1.7690	4.7135
H12	3.8113	1.1046	2.1644	3.2492	2.1644	3.2492	4.1556	2.5757	4.1556	2.5757	4.3689		4.7135	1.7690
H13	1.1046	3.8113	3.2492	2.1644	3.2492	2.1644	2.5757	4.1556	2.5757	4.1556	1.7690	4.7135		4.3689
H14	3.8113	1.1046	2.1644	3.2492	2.1644	3.2492	4.1556	2.5757	4.1556	2.5757	4.7135	1.7690	4.3689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.799	C1	C4	H9	116.264
C1	C6	C5	123.799	C1	C6	H7	116.264
C2	C3	C4	123.799	C2	C3	H10	116.264
C2	C5	C6	123.799	C2	C5	H8	116.264
C3	C2	C5	112.403	C3	C2	H12	109.465
C3	C2	H14	109.465	C3	C4	H9	119.937
C4	C1	C6	112.403	C4	C1	H11	109.465
C4	C1	H13	109.465	C4	C3	H10	119.937
C5	C2	H12	109.465	C5	C2	H14	109.465
C5	C6	H7	119.937	C6	C1	H11	109.465
C6	C1	H13	109.465	C6	C5	H8	119.937
H11	C1	H13	106.398	H12	C2	H14	106.398

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

using model chemistry: QCISD/3-21G

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	-0.492
2	C	-0.492
3	C	-0.199
4	C	-0.199
5	C	-0.199
6	C	-0.199
7	H	0.219
8	H	0.219
9	H	0.219
10	H	0.219
11	H	0.225
12	H	0.225
13	H	0.225
14	H	0.225

<r²>	148.153
(<r²>)^1/2	12.172

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

using model chemistry: QCISD/3-21G

States and conformations

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