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	hartrees
Energy at 0K	-231.853354
Energy at 298.15K	-231.862391
Nuclear repulsion energy	218.545234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3333	3026	0.00
2	A_g	3151	2861	0.00
3	A_g	1912	1736	0.00
4	A_g	1579	1434	0.00
5	A_g	1309	1188	0.00
6	A_g	909	826	0.00
7	A_g	578	525	0.00
8	A_u	1315	1194	0.00
9	A_u	1110	1007	0.00
10	A_u	418	379	0.00
11	B_1g	3303	3000	0.00
12	B_1g	1535	1394	0.00
13	B_1g	1463	1328	0.00
14	B_1g	1108	1007	0.00
15	B_1g	614	558	0.00
16	B_1u	3171	2879	76.09
17	B_1u	1086	986	34.00
18	B_1u	692	628	60.07
19	B_1u	149	136	0.79
20	B_2g	3171	2879	0.00
21	B_2g	1133	1029	0.00
22	B_2g	1047	950	0.00
23	B_2g	441	401	0.00
24	B_2u	3330	3024	83.71
25	B_2u	1865	1693	5.09
26	B_2u	1505	1366	0.05
27	B_2u	1261	1145	0.08
28	B_2u	1011	918	0.52
29	B_3g	1318	1197	0.00
30	B_3g	797	724	0.00
31	B_3u	3304	3000	25.09
32	B_3u	3151	2861	119.26
33	B_3u	1581	1436	2.39
34	B_3u	1542	1400	1.25
35	B_3u	1048	951	1.48
36	B_3u	949	861	10.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.000	0.000
C2	-1.495	0.000	0.000
C3	-0.661	1.252	0.000
C4	0.661	1.252	0.000
C5	-0.661	-1.252	0.000
C6	0.661	-1.252	0.000
H7	1.196	-2.196	0.000
H8	-1.196	-2.196	0.000
H9	1.196	2.196	0.000
H10	-1.196	2.196	0.000
H11	2.161	0.000	0.871
H12	-2.161	0.000	0.871
H13	2.161	0.000	-0.871
H14	-2.161	0.000	-0.871

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9901	2.4936	1.5044	2.4936	1.5044	2.2163	3.4736	2.2163	3.4736	1.0963	3.7584	1.0963	3.7584
C2	2.9901		1.5044	2.4936	1.5044	2.4936	3.4736	2.2163	3.4736	2.2163	3.7584	1.0963	3.7584	1.0963
C3	2.4936	1.5044		1.3226	2.5046	2.8323	3.9168	3.4895	2.0836	1.0848	3.2082	2.1391	3.2082	2.1391
C4	1.5044	2.4936	1.3226		2.8323	2.5046	3.4895	3.9168	1.0848	2.0836	2.1391	3.2082	2.1391	3.2082
C5	2.4936	1.5044	2.5046	2.8323		1.3226	2.0836	1.0848	3.9168	3.4895	3.2082	2.1391	3.2082	2.1391
C6	1.5044	2.4936	2.8323	2.5046	1.3226		1.0848	2.0836	3.4895	3.9168	2.1391	3.2082	2.1391	3.2082
H7	2.2163	3.4736	3.9168	3.4895	2.0836	1.0848		2.3925	4.3920	5.0014	2.5518	4.1052	2.5518	4.1052
H8	3.4736	2.2163	3.4895	3.9168	1.0848	2.0836	2.3925		5.0014	4.3920	4.1052	2.5518	4.1052	2.5518
H9	2.2163	3.4736	2.0836	1.0848	3.9168	3.4895	4.3920	5.0014		2.3925	2.5518	4.1052	2.5518	4.1052
H10	3.4736	2.2163	1.0848	2.0836	3.4895	3.9168	5.0014	4.3920	2.3925		4.1052	2.5518	4.1052	2.5518
H11	1.0963	3.7584	3.2082	2.1391	3.2082	2.1391	2.5518	4.1052	2.5518	4.1052		4.3222	1.7414	4.6598
H12	3.7584	1.0963	2.1391	3.2082	2.1391	3.2082	4.1052	2.5518	4.1052	2.5518	4.3222		4.6598	1.7414
H13	1.0963	3.7584	3.2082	2.1391	3.2082	2.1391	2.5518	4.1052	2.5518	4.1052	1.7414	4.6598		4.3222
H14	3.7584	1.0963	2.1391	3.2082	2.1391	3.2082	4.1052	2.5518	4.1052	2.5518	4.6598	1.7414	4.3222

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.655	C1	C4	H9	116.798
C1	C6	C5	123.655	C1	C6	H7	116.798
C2	C3	C4	123.655	C2	C3	H10	116.798
C2	C5	C6	123.655	C2	C5	H8	116.798
C3	C2	C5	112.690	C3	C2	H12	109.676
C3	C2	H14	109.676	C3	C4	H9	119.547
C4	C1	C6	112.690	C4	C1	H11	109.676
C4	C1	H13	109.676	C4	C3	H10	119.547
C5	C2	H12	109.676	C5	C2	H14	109.676
C5	C6	H7	119.547	C6	C1	H11	109.676
C6	C1	H13	109.676	C6	C5	H8	119.547
H11	C1	H13	105.172	H12	C2	H14	105.172

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	C	0.074	0.511
2	C	0.074	0.511
3	C	-0.100	-0.279
4	C	-0.100	-0.279
5	C	-0.100	-0.279
6	C	-0.100	-0.279
7	H	0.016	0.110
8	H	0.016	0.110
9	H	0.016	0.110
10	H	0.016	0.110
11	H	0.047	-0.087
12	H	0.047	-0.087
13	H	0.047	-0.087
14	H	0.047	-0.087

<r²>	144.501
(<r²>)^1/2	12.021

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

using model chemistry: HF/cc-pVDZ

States and conformations

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