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	hartrees
Energy at 0K	-233.361103
Energy at 298.15K	-233.369753
Nuclear repulsion energy	218.325388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3209	3043	0.00
2	A_g	3023	2867	0.00
3	A_g	1798	1705	0.00
4	A_g	1500	1423	0.00
5	A_g	1243	1179	0.00
6	A_g	881	835	0.00
7	A_g	544	516	0.00
8	A_u	1233	1169	0.00
9	A_u	1009	957	0.00
10	A_u	384	365	0.00
11	B_1g	3184	3020	0.00
12	B_1g	1435	1361	0.00
13	B_1g	1381	1310	0.00
14	B_1g	1066	1011	0.00
15	B_1g	581	550	0.00
16	B_1u	3041	2883	51.33
17	B_1u	1003	951	20.72
18	B_1u	638	605	63.36
19	B_1u	124	118	0.95
20	B_2g	3042	2884	0.00
21	B_2g	1027	974	0.00
22	B_2g	979	929	0.00
23	B_2g	407	386	0.00
24	B_2u	3207	3041	81.20
25	B_2u	1751	1661	5.83
26	B_2u	1413	1340	0.03
27	B_2u	1193	1131	0.01
28	B_2u	970	920	0.12
29	B_3g	1239	1175	0.00
30	B_3g	730	692	0.00
31	B_3u	3185	3020	18.74
32	B_3u	3025	2868	92.41
33	B_3u	1504	1426	4.59
34	B_3u	1461	1385	0.04
35	B_3u	978	927	0.38
36	B_3u	917	870	11.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.000	0.000
C2	-1.496	0.000	0.000
C3	-0.666	1.249	0.000
C4	0.666	1.249	0.000
C5	-0.666	-1.249	0.000
C6	0.666	-1.249	0.000
H7	1.204	-2.195	0.000
H8	-1.204	-2.195	0.000
H9	1.204	2.195	0.000
H10	-1.204	2.195	0.000
H11	2.170	0.000	0.870
H12	-2.170	0.000	0.870
H13	2.170	0.000	-0.870
H14	-2.170	0.000	-0.870

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9918	2.4969	1.4999	2.4969	1.4999	2.2143	3.4795	2.2143	3.4795	1.1011	3.7680	1.1011	3.7680
C2	2.9918		1.4999	2.4969	1.4999	2.4969	3.4795	2.2143	3.4795	2.2143	3.7680	1.1011	3.7680	1.1011
C3	2.4969	1.4999		1.3319	2.4987	2.8315	3.9192	3.4861	2.0953	1.0879	3.2190	2.1404	3.2190	2.1404
C4	1.4999	2.4969	1.3319		2.8315	2.4987	3.4861	3.9192	1.0879	2.0953	2.1404	3.2190	2.1404	3.2190
C5	2.4969	1.4999	2.4987	2.8315		1.3319	2.0953	1.0879	3.9192	3.4861	3.2190	2.1404	3.2190	2.1404
C6	1.4999	2.4969	2.8315	2.4987	1.3319		1.0879	2.0953	3.4861	3.9192	2.1404	3.2190	2.1404	3.2190
H7	2.2143	3.4795	3.9192	3.4861	2.0953	1.0879		2.4078	4.3900	5.0069	2.5514	4.1183	2.5514	4.1183
H8	3.4795	2.2143	3.4861	3.9192	1.0879	2.0953	2.4078		5.0069	4.3900	4.1183	2.5514	4.1183	2.5514
H9	2.2143	3.4795	2.0953	1.0879	3.9192	3.4861	4.3900	5.0069		2.4078	2.5514	4.1183	2.5514	4.1183
H10	3.4795	2.2143	1.0879	2.0953	3.4861	3.9192	5.0069	4.3900	2.4078		4.1183	2.5514	4.1183	2.5514
H11	1.1011	3.7680	3.2190	2.1404	3.2190	2.1404	2.5514	4.1183	2.5514	4.1183		4.3404	1.7409	4.6765
H12	3.7680	1.1011	2.1404	3.2190	2.1404	3.2190	4.1183	2.5514	4.1183	2.5514	4.3404		4.6765	1.7409
H13	1.1011	3.7680	3.2190	2.1404	3.2190	2.1404	2.5514	4.1183	2.5514	4.1183	1.7409	4.6765		4.3404
H14	3.7680	1.1011	2.1404	3.2190	2.1404	3.2190	4.1183	2.5514	4.1183	2.5514	4.6765	1.7409	4.3404

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.596	C1	C4	H9	116.770
C1	C6	C5	123.596	C1	C6	H7	116.770
C2	C3	C4	123.596	C2	C3	H10	116.770
C2	C5	C6	123.596	C2	C5	H8	116.770
C3	C2	C5	112.808	C3	C2	H12	109.808
C3	C2	H14	109.808	C3	C4	H9	119.635
C4	C1	C6	112.808	C4	C1	H11	109.808
C4	C1	H13	109.808	C4	C3	H10	119.635
C5	C2	H12	109.808	C5	C2	H14	109.808
C5	C6	H7	119.635	C6	C1	H11	109.808
C6	C1	H13	109.808	C6	C5	H8	119.635
H11	C1	H13	104.472	H12	C2	H14	104.472

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

using model chemistry: mPW1PW91/6-31G*

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	-0.402
2	C	-0.402
3	C	-0.137
4	C	-0.137
5	C	-0.137
6	C	-0.137
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.183
12	H	0.183
13	H	0.183
14	H	0.183

<r²>	143.948
(<r²>)^1/2	11.998

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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