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	hartrees
Energy at 0K	-232.059365
Energy at 298.15K	-232.068022
Nuclear repulsion energy	217.534832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3189	3060	0.00
2	A_g	3010	2888	0.00
3	A_g	1766	1694	0.00
4	A_g	1513	1452	0.00
5	A_g	1270	1218	0.00
6	A_g	855	821	0.00
7	A_g	555	532	0.00
8	A_u	1278	1226	0.00
9	A_u	1023	981	0.00
10	A_u	384	369	0.00
11	B_1g	3161	3032	0.00
12	B_1g	1426	1368	0.00
13	B_1g	1388	1332	0.00
14	B_1g	1069	1026	0.00
15	B_1g	591	567	0.00
16	B_1u	3027	2904	37.49
17	B_1u	994	953	20.33
18	B_1u	644	618	95.29
19	B_1u	105	101	0.94
20	B_2g	3028	2905	0.00
21	B_2g	1038	996	0.00
22	B_2g	981	941	0.00
23	B_2g	408	392	0.00
24	B_2u	3185	3056	66.13
25	B_2u	1726	1655	2.11
26	B_2u	1395	1338	4.05
27	B_2u	1222	1172	0.53
28	B_2u	948	910	0.74
29	B_3g	1277	1225	0.00
30	B_3g	732	703	0.00
31	B_3u	3161	3033	12.03
32	B_3u	3012	2890	62.23
33	B_3u	1520	1458	8.58
34	B_3u	1467	1408	0.31
35	B_3u	996	956	0.37
36	B_3u	886	850	12.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.000	0.000
C2	-1.503	0.000	0.000
C3	-0.666	1.256	0.000
C4	0.666	1.256	0.000
C5	-0.666	-1.256	0.000
C6	0.666	-1.256	0.000
H7	1.209	-2.200	0.000
H8	-1.209	-2.200	0.000
H9	1.209	2.200	0.000
H10	-1.209	2.200	0.000
H11	2.169	0.000	0.880
H12	-2.169	0.000	0.880
H13	2.169	0.000	-0.880
H14	-2.169	0.000	-0.880

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0066	2.5070	1.5096	2.5070	1.5096	2.2193	3.4920	2.2193	3.4920	1.1031	3.7759	1.1031	3.7759
C2	3.0066		1.5096	2.5070	1.5096	2.5070	3.4920	2.2193	3.4920	2.2193	3.7759	1.1031	3.7759	1.1031
C3	2.5070	1.5096		1.3325	2.5126	2.8440	3.9318	3.4983	2.0990	1.0883	3.2232	2.1470	3.2232	2.1470
C4	1.5096	2.5070	1.3325		2.8440	2.5126	3.4983	3.9318	1.0883	2.0990	2.1470	3.2232	2.1470	3.2232
C5	2.5070	1.5096	2.5126	2.8440		1.3325	2.0990	1.0883	3.9318	3.4983	3.2232	2.1470	3.2232	2.1470
C6	1.5096	2.5070	2.8440	2.5126	1.3325		1.0883	2.0990	3.4983	3.9318	2.1470	3.2232	2.1470	3.2232
H7	2.2193	3.4920	3.9318	3.4983	2.0990	1.0883		2.4175	4.3994	5.0198	2.5562	4.1255	2.5562	4.1255
H8	3.4920	2.2193	3.4983	3.9318	1.0883	2.0990	2.4175		5.0198	4.3994	4.1255	2.5562	4.1255	2.5562
H9	2.2193	3.4920	2.0990	1.0883	3.9318	3.4983	4.3994	5.0198		2.4175	2.5562	4.1255	2.5562	4.1255
H10	3.4920	2.2193	1.0883	2.0990	3.4983	3.9318	5.0198	4.3994	2.4175		4.1255	2.5562	4.1255	2.5562
H11	1.1031	3.7759	3.2232	2.1470	3.2232	2.1470	2.5562	4.1255	2.5562	4.1255		4.3374	1.7596	4.6807
H12	3.7759	1.1031	2.1470	3.2232	2.1470	3.2232	4.1255	2.5562	4.1255	2.5562	4.3374		4.6807	1.7596
H13	1.1031	3.7759	3.2232	2.1470	3.2232	2.1470	2.5562	4.1255	2.5562	4.1255	1.7596	4.6807		4.3374
H14	3.7759	1.1031	2.1470	3.2232	2.1470	3.2232	4.1255	2.5562	4.1255	2.5562	4.6807	1.7596	4.3374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.675	C1	C4	H9	116.425
C1	C6	C5	123.675	C1	C6	H7	116.425
C2	C3	C4	123.675	C2	C3	H10	116.425
C2	C5	C6	123.675	C2	C5	H8	116.425
C3	C2	C5	112.649	C3	C2	H12	109.541
C3	C2	H14	109.541	C3	C4	H9	119.900
C4	C1	C6	112.649	C4	C1	H11	109.541
C4	C1	H13	109.541	C4	C3	H10	119.900
C5	C2	H12	109.541	C5	C2	H14	109.541
C5	C6	H7	119.900	C6	C1	H11	109.541
C6	C1	H13	109.541	C6	C5	H8	119.900
H11	C1	H13	105.799	H12	C2	H14	105.799

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

using model chemistry: B3PW91/3-21G*

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	-0.531
2	C	-0.531
3	C	-0.174
4	C	-0.174
5	C	-0.174
6	C	-0.174
7	H	0.206
8	H	0.206
9	H	0.206
10	H	0.206
11	H	0.234
12	H	0.234
13	H	0.234
14	H	0.234

<r²>	144.999
(<r²>)^1/2	12.042

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

using model chemistry: B3PW91/3-21G*

States and conformations

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