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	hartrees
Energy at 0K	-233.499357
Energy at 298.15K	-233.508004
Nuclear repulsion energy	218.422934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3152	3048	0.00
2	A_g	2973	2875	0.00
3	A_g	1745	1688	0.00
4	A_g	1469	1421	0.00
5	A_g	1229	1189	0.00
6	A_g	855	827	0.00
7	A_g	545	527	0.00
8	A_u	1220	1179	0.00
9	A_u	1012	979	0.00
10	A_u	388	375	0.00
11	B_1g	3128	3025	0.00
12	B_1g	1401	1355	0.00
13	B_1g	1370	1324	0.00
14	B_1g	1042	1008	0.00
15	B_1g	580	561	0.00
16	B_1u	2976	2878	34.72
17	B_1u	989	956	29.74
18	B_1u	634	613	65.54
19	B_1u	114	110	1.22
20	B_2g	2978	2880	0.00
21	B_2g	1028	995	0.00
22	B_2g	964	933	0.00
23	B_2g	407	394	0.00
24	B_2u	3150	3046	67.15
25	B_2u	1698	1642	9.25
26	B_2u	1381	1335	0.24
27	B_2u	1181	1142	0.28
28	B_2u	944	913	0.25
29	B_3g	1222	1182	0.00
30	B_3g	727	703	0.00
31	B_3u	3128	3025	18.77
32	B_3u	2975	2877	89.02
33	B_3u	1473	1425	9.56
34	B_3u	1441	1393	0.14
35	B_3u	974	942	0.58
36	B_3u	889	859	12.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.000	0.000
C2	-1.495	0.000	0.000
C3	-0.664	1.252	0.000
C4	0.664	1.252	0.000
C5	-0.664	-1.252	0.000
C6	0.664	-1.252	0.000
H7	1.200	-2.195	0.000
H8	-1.200	-2.195	0.000
H9	1.200	2.195	0.000
H10	-1.200	2.195	0.000
H11	2.167	0.000	0.868
H12	-2.167	0.000	0.868
H13	2.167	0.000	-0.868
H14	-2.167	0.000	-0.868

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9897	2.4956	1.5021	2.4956	1.5021	2.2143	3.4756	2.2143	3.4756	1.0977	3.7635	1.0977	3.7635
C2	2.9897		1.5021	2.4956	1.5021	2.4956	3.4756	2.2143	3.4756	2.2143	3.7635	1.0977	3.7635	1.0977
C3	2.4956	1.5021		1.3284	2.5031	2.8338	3.9182	3.4876	2.0893	1.0847	3.2150	2.1397	3.2150	2.1397
C4	1.5021	2.4956	1.3284		2.8338	2.5031	3.4876	3.9182	1.0847	2.0893	2.1397	3.2150	2.1397	3.2150
C5	2.4956	1.5021	2.5031	2.8338		1.3284	2.0893	1.0847	3.9182	3.4876	3.2150	2.1397	3.2150	2.1397
C6	1.5021	2.4956	2.8338	2.5031	1.3284		1.0847	2.0893	3.4876	3.9182	2.1397	3.2150	2.1397	3.2150
H7	2.2143	3.4756	3.9182	3.4876	2.0893	1.0847		2.4003	4.3892	5.0027	2.5504	4.1120	2.5504	4.1120
H8	3.4756	2.2143	3.4876	3.9182	1.0847	2.0893	2.4003		5.0027	4.3892	4.1120	2.5504	4.1120	2.5504
H9	2.2143	3.4756	2.0893	1.0847	3.9182	3.4876	4.3892	5.0027		2.4003	2.5504	4.1120	2.5504	4.1120
H10	3.4756	2.2143	1.0847	2.0893	3.4876	3.9182	5.0027	4.3892	2.4003		4.1120	2.5504	4.1120	2.5504
H11	1.0977	3.7635	3.2150	2.1397	3.2150	2.1397	2.5504	4.1120	2.5504	4.1120		4.3344	1.7354	4.6689
H12	3.7635	1.0977	2.1397	3.2150	2.1397	3.2150	4.1120	2.5504	4.1120	2.5504	4.3344		4.6689	1.7354
H13	1.0977	3.7635	3.2150	2.1397	3.2150	2.1397	2.5504	4.1120	2.5504	4.1120	1.7354	4.6689		4.3344
H14	3.7635	1.0977	2.1397	3.2150	2.1397	3.2150	4.1120	2.5504	4.1120	2.5504	4.6689	1.7354	4.3344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.573	C1	C4	H9	116.816
C1	C6	C5	123.573	C1	C6	H7	116.816
C2	C3	C4	123.573	C2	C3	H10	116.816
C2	C5	C6	123.573	C2	C5	H8	116.816
C3	C2	C5	112.855	C3	C2	H12	109.798
C3	C2	H14	109.798	C3	C4	H9	119.611
C4	C1	C6	112.855	C4	C1	H11	109.798
C4	C1	H13	109.798	C4	C3	H10	119.611
C5	C2	H12	109.798	C5	C2	H14	109.798
C5	C6	H7	119.611	C6	C1	H11	109.798
C6	C1	H13	109.798	C6	C5	H8	119.611
H11	C1	H13	104.460	H12	C2	H14	104.460

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	0.063
2	C	0.063
3	C	-0.297
4	C	-0.297
5	C	-0.297
6	C	-0.297
7	H	0.123
8	H	0.123
9	H	0.123
10	H	0.123
11	H	0.142
12	H	0.142
13	H	0.142
14	H	0.142

<r²>	144.735
(<r²>)^1/2	12.031

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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