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	hartrees
Energy at 0K	-38.325673
Energy at 298.15K	-38.333962
HF Energy	-37.559980
Nuclear repulsion energy	113.989166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3045	0.48
2	A₁	3078	2933	39.61
3	A₁	3036	2893	7.61
4	A₁	1718	1637	0.00
5	A₁	1509	1438	0.17
6	A₁	1229	1171	0.01
7	A₁	1003	956	35.36
8	A₁	863	823	0.16
9	A₁	632	603	80.66
10	A₁	527	502	2.38
11	A₁	44	42	0.62
12	A₂	3172	3022	0.00
13	A₂	1423	1356	0.00
14	A₂	1366	1301	0.00
15	A₂	1209	1152	0.00
16	A₂	1066	1015	0.00
17	A₂	924	881	0.00
18	A₂	567	541	0.00
19	A₂	348	332	0.00
20	B₁	3194	3044	84.32
21	B₁	1673	1594	6.43
22	B₁	1404	1338	0.11
23	B₁	1221	1164	0.06
24	B₁	1185	1129	0.08
25	B₁	956	911	0.57
26	B₁	712	678	0.74
27	B₂	3172	3022	18.14
28	B₂	3079	2934	10.71
29	B₂	3039	2895	76.25
30	B₂	1511	1439	6.03
31	B₂	1436	1368	0.24
32	B₂	999	952	2.88
33	B₂	947	903	0.00
34	B₂	921	878	0.01
35	B₂	909	866	8.09
36	B₂	302	288	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.508	0.076
C2	0.000	-1.508	0.076
C3	1.259	-0.675	-0.047
C4	1.259	0.675	-0.047
C5	-1.259	-0.675	-0.047
C6	-1.259	0.675	-0.047
H7	-2.206	1.208	-0.138
H8	-2.206	-1.208	-0.138
H9	2.206	1.208	-0.138
H10	2.206	-1.208	-0.138
H11	0.000	2.295	-0.692
H12	0.000	-2.295	-0.692
H13	0.000	2.039	1.042
H14	0.000	-2.039	1.042

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0165	2.5234	1.5143	2.5234	1.5143	2.2365	3.5058	2.2365	3.5058	1.0999	3.8805	1.1018	3.6763
C2	3.0165		1.5143	2.5234	1.5143	2.5234	3.5058	2.2365	3.5058	2.2365	3.8805	1.0999	3.6763	1.1018
C3	2.5234	1.5143		1.3507	2.5174	2.8569	3.9446	3.5065	2.1103	1.0906	3.2903	2.1506	3.1839	2.1515
C4	1.5143	2.5234	1.3507		2.8569	2.5174	3.5065	3.9446	1.0906	2.1103	2.1506	3.2903	2.1515	3.1839
C5	2.5234	1.5143	2.5174	2.8569		1.3507	2.1103	1.0906	3.9446	3.5065	3.2903	2.1506	3.1839	2.1515
C6	1.5143	2.5234	2.8569	2.5174	1.3507		1.0906	2.1103	3.5065	3.9446	2.1506	3.2903	2.1515	3.1839
H7	2.2365	3.5058	3.9446	3.5065	2.1103	1.0906		2.4163	4.4118	5.0302	2.5208	4.1770	2.6361	4.0991
H8	3.5058	2.2365	3.5065	3.9446	1.0906	2.1103	2.4163		5.0302	4.4118	4.1770	2.5208	4.0991	2.6361
H9	2.2365	3.5058	2.1103	1.0906	3.9446	3.5065	4.4118	5.0302		2.4163	2.5208	4.1770	2.6361	4.0991
H10	3.5058	2.2365	1.0906	2.1103	3.5065	3.9446	5.0302	4.4118	2.4163		4.1770	2.5208	4.0991	2.6361
H11	1.0999	3.8805	3.2903	2.1506	3.2903	2.1506	2.5208	4.1770	2.5208	4.1770		4.5909	1.7526	4.6683
H12	3.8805	1.0999	2.1506	3.2903	2.1506	3.2903	4.1770	2.5208	4.1770	2.5208	4.5909		4.6683	1.7526
H13	1.1018	3.6763	3.1839	2.1515	3.1839	2.1515	2.6361	4.0991	2.6361	4.0991	1.7526	4.6683		4.0779
H14	3.6763	1.1018	2.1515	3.1839	2.1515	3.1839	4.0991	2.6361	4.0991	2.6361	4.6683	1.7526	4.0779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.367	C1	C4	H9	117.388
C1	C6	C5	123.367	C1	C6	H7	117.388
C2	C3	C4	123.367	C2	C3	H10	117.388
C2	C5	C6	123.367	C2	C5	H8	117.388
C3	C2	C5	112.445	C3	C2	H12	109.685
C3	C2	H14	109.644	C3	C4	H9	119.245
C4	C1	C6	112.445	C4	C1	H11	109.685
C4	C1	H13	109.644	C4	C3	H10	119.245
C5	C2	H12	109.685	C5	C2	H14	109.644
C5	C6	H7	119.245	C6	C1	H11	109.685
C6	C1	H13	109.644	C6	C5	H8	119.245
H11	C1	H13	105.502	H12	C2	H14	105.502

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

using model chemistry: MP2/CEP-121G*

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

using model chemistry: MP2/CEP-121G*

States and conformations

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