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	hartrees
Energy at 0K	-231.125741
Energy at 298.15K	-231.134333
HF Energy	-230.539629
Nuclear repulsion energy	215.635808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3067	0.00
2	A_g	3008	2924	0.00
3	A_g	1739	1691	0.00
4	A_g	1561	1518	0.00
5	A_g	1283	1248	0.00
6	A_g	828	805	0.00
7	A_g	554	539	0.00
8	A_u	1282	1247	0.00
9	A_u	1007	979	0.00
10	A_u	374	364	0.00
11	B_1g	3125	3038	0.00
12	B_1g	1445	1405	0.00
13	B_1g	1396	1358	0.00
14	B_1g	1057	1028	0.00
15	B_1g	590	573	0.00
16	B_1u	3026	2942	41.98
17	B_1u	1033	1004	18.37
18	B_1u	650	632	73.81
19	B_1u	82	80	0.42
20	B_2g	3026	2942	0.00
21	B_2g	1042	1013	0.00
22	B_2g	982	955	0.00
23	B_2g	382	372	0.00
24	B_2u	3150	3063	70.60
25	B_2u	1704	1657	0.90
26	B_2u	1401	1362	2.07
27	B_2u	1238	1204	0.82
28	B_2u	924	898	0.47
29	B_3g	1283	1247	0.00
30	B_3g	737	716	0.00
31	B_3u	3126	3040	13.90
32	B_3u	3009	2925	52.28
33	B_3u	1567	1524	3.74
34	B_3u	1480	1439	0.11
35	B_3u	1001	973	0.84
36	B_3u	866	842	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.521	0.000	0.000
C2	-1.521	0.000	0.000
C3	-0.671	1.270	0.000
C4	0.671	1.270	0.000
C5	-0.671	-1.270	0.000
C6	0.671	-1.270	0.000
H7	1.216	-2.216	0.000
H8	-1.216	-2.216	0.000
H9	1.216	2.216	0.000
H10	-1.216	2.216	0.000
H11	2.182	0.000	0.884
H12	-2.182	0.000	0.884
H13	2.182	0.000	-0.884
H14	-2.182	0.000	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0419	2.5331	1.5280	2.5331	1.5280	2.2366	3.5214	2.2366	3.5214	1.1041	3.8074	1.1041	3.8074
C2	3.0419		1.5280	2.5331	1.5280	2.5331	3.5214	2.2366	3.5214	2.2366	3.8074	1.1041	3.8074	1.1041
C3	2.5331	1.5280		1.3419	2.5396	2.8723	3.9635	3.5279	2.1108	1.0917	3.2458	2.1629	3.2458	2.1629
C4	1.5280	2.5331	1.3419		2.8723	2.5396	3.5279	3.9635	1.0917	2.1108	2.1629	3.2458	2.1629	3.2458
C5	2.5331	1.5280	2.5396	2.8723		1.3419	2.1108	1.0917	3.9635	3.5279	3.2458	2.1629	3.2458	2.1629
C6	1.5280	2.5331	2.8723	2.5396	1.3419		1.0917	2.1108	3.5279	3.9635	2.1629	3.2458	2.1629	3.2458
H7	2.2366	3.5214	3.9635	3.5279	2.1108	1.0917		2.4319	4.4314	5.0549	2.5739	4.1521	2.5739	4.1521
H8	3.5214	2.2366	3.5279	3.9635	1.0917	2.1108	2.4319		5.0549	4.4314	4.1521	2.5739	4.1521	2.5739
H9	2.2366	3.5214	2.1108	1.0917	3.9635	3.5279	4.4314	5.0549		2.4319	2.5739	4.1521	2.5739	4.1521
H10	3.5214	2.2366	1.0917	2.1108	3.5279	3.9635	5.0549	4.4314	2.4319		4.1521	2.5739	4.1521	2.5739
H11	1.1041	3.8074	3.2458	2.1629	3.2458	2.1629	2.5739	4.1521	2.5739	4.1521		4.3647	1.7682	4.7093
H12	3.8074	1.1041	2.1629	3.2458	2.1629	3.2458	4.1521	2.5739	4.1521	2.5739	4.3647		4.7093	1.7682
H13	1.1041	3.8074	3.2458	2.1629	3.2458	2.1629	2.5739	4.1521	2.5739	4.1521	1.7682	4.7093		4.3647
H14	3.8074	1.1041	2.1629	3.2458	2.1629	3.2458	4.1521	2.5739	4.1521	2.5739	4.7093	1.7682	4.3647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.798	C1	C4	H9	116.253
C1	C6	C5	123.798	C1	C6	H7	116.253
C2	C3	C4	123.798	C2	C3	H10	116.253
C2	C5	C6	123.798	C2	C5	H8	116.253
C3	C2	C5	112.404	C3	C2	H12	109.465
C3	C2	H14	109.465	C3	C4	H9	119.949
C4	C1	C6	112.404	C4	C1	H11	109.465
C4	C1	H13	109.465	C4	C3	H10	119.949
C5	C2	H12	109.465	C5	C2	H14	109.465
C5	C6	H7	119.949	C6	C1	H11	109.465
C6	C1	H13	109.465	C6	C5	H8	119.949
H11	C1	H13	106.395	H12	C2	H14	106.395

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

using model chemistry: CCD/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	-0.198
4	C	-0.198
5	C	-0.198
6	C	-0.198
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>	147.907
(<r²>)^1/2	12.162

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

using model chemistry: CCD/3-21G

States and conformations

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