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	hartrees
Energy at 0K	-233.279929
Energy at 298.15K	-233.288356
HF Energy	-233.279929
Nuclear repulsion energy	216.859060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3118	3064	0.00
2	A_g	2933	2882	0.00
3	A_g	1710	1680	0.00
4	A_g	1437	1413	0.00
5	A_g	1205	1184	0.00
6	A_g	842	828	0.00
7	A_g	532	523	0.00
8	A_u	1186	1165	0.00
9	A_u	960	944	0.00
10	A_u	369	362	0.00
11	B_1g	3094	3040	0.00
12	B_1g	1372	1349	0.00
13	B_1g	1333	1310	0.00
14	B_1g	1026	1008	0.00
15	B_1g	568	558	0.00
16	B_1u	2943	2893	46.42
17	B_1u	961	944	31.39
18	B_1u	608	597	77.57
19	B_1u	92	91	1.71
20	B_2g	2945	2895	0.00
21	B_2g	974	957	0.00
22	B_2g	938	922	0.00
23	B_2g	384	377	0.00
24	B_2u	3116	3062	104.84
25	B_2u	1662	1634	14.73
26	B_2u	1352	1329	0.00
27	B_2u	1158	1139	0.00
28	B_2u	929	913	0.12
29	B_3g	1195	1174	0.00
30	B_3g	694	682	0.00
31	B_3u	3093	3040	27.90
32	B_3u	2934	2883	119.52
33	B_3u	1441	1417	6.62
34	B_3u	1409	1385	0.00
35	B_3u	949	932	0.31
36	B_3u	876	861	12.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.000	0.000
C2	-1.505	0.000	0.000
C3	-0.672	1.258	0.000
C4	0.672	1.258	0.000
C5	-0.672	-1.258	0.000
C6	0.672	-1.258	0.000
H7	1.211	-2.209	0.000
H8	-1.211	-2.209	0.000
H9	1.211	2.209	0.000
H10	-1.211	2.209	0.000
H11	2.184	0.000	0.874
H12	-2.184	0.000	0.874
H13	2.184	0.000	-0.874
H14	-2.184	0.000	-0.874

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0109	2.5150	1.5093	2.5150	1.5093	2.2286	3.5013	2.2286	3.5013	1.1060	3.7912	1.1060	3.7912
C2	3.0109		1.5093	2.5150	1.5093	2.5150	3.5013	2.2286	3.5013	2.2286	3.7912	1.1060	3.7912	1.1060
C3	2.5150	1.5093		1.3442	2.5168	2.8533	3.9458	3.5091	2.1094	1.0928	3.2407	2.1521	3.2407	2.1521
C4	1.5093	2.5150	1.3442		2.8533	2.5168	3.5091	3.9458	1.0928	2.1094	2.1521	3.2407	2.1521	3.2407
C5	2.5150	1.5093	2.5168	2.8533		1.3442	2.1094	1.0928	3.9458	3.5091	3.2407	2.1521	3.2407	2.1521
C6	1.5093	2.5150	2.8533	2.5168	1.3442		1.0928	2.1094	3.5091	3.9458	2.1521	3.2407	2.1521	3.2407
H7	2.2286	3.5013	3.9458	3.5091	2.1094	1.0928		2.4219	4.4182	5.0384	2.5670	4.1433	2.5670	4.1433
H8	3.5013	2.2286	3.5091	3.9458	1.0928	2.1094	2.4219		5.0384	4.4182	4.1433	2.5670	4.1433	2.5670
H9	2.2286	3.5013	2.1094	1.0928	3.9458	3.5091	4.4182	5.0384		2.4219	2.5670	4.1433	2.5670	4.1433
H10	3.5013	2.2286	1.0928	2.1094	3.5091	3.9458	5.0384	4.4182	2.4219		4.1433	2.5670	4.1433	2.5670
H11	1.1060	3.7912	3.2407	2.1521	3.2407	2.1521	2.5670	4.1433	2.5670	4.1433		4.3674	1.7471	4.7039
H12	3.7912	1.1060	2.1521	3.2407	2.1521	3.2407	4.1433	2.5670	4.1433	2.5670	4.3674		4.7039	1.7471
H13	1.1060	3.7912	3.2407	2.1521	3.2407	2.1521	2.5670	4.1433	2.5670	4.1433	1.7471	4.7039		4.3674
H14	3.7912	1.1060	2.1521	3.2407	2.1521	3.2407	4.1433	2.5670	4.1433	2.5670	4.7039	1.7471	4.3674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.514	C1	C4	H9	116.942
C1	C6	C5	123.514	C1	C6	H7	116.942
C2	C3	C4	123.514	C2	C3	H10	116.942
C2	C5	C6	123.514	C2	C5	H8	116.942
C3	C2	C5	112.972	C3	C2	H12	109.792
C3	C2	H14	109.792	C3	C4	H9	119.544
C4	C1	C6	112.972	C4	C1	H11	109.792
C4	C1	H13	109.792	C4	C3	H10	119.544
C5	C2	H12	109.792	C5	C2	H14	109.792
C5	C6	H7	119.544	C6	C1	H11	109.792
C6	C1	H13	109.792	C6	C5	H8	119.544
H11	C1	H13	104.347	H12	C2	H14	104.347

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

using model chemistry: B97D3/6-31+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	-0.591
2	C	-0.591
3	C	0.008
4	C	0.008
5	C	0.008
6	C	0.008
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.160
12	H	0.160
13	H	0.160
14	H	0.160

<r²>	146.425
(<r²>)^1/2	12.101

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

using model chemistry: B97D3/6-31+G**

States and conformations

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