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	hartrees
Energy at 0K	-232.746034
Energy at 298.15K	-232.754536
HF Energy	-231.852558
Nuclear repulsion energy	217.938153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3268	3045	0.00
2	A_g	3096	2884	0.00
3	A_g	1801	1678	0.00
4	A_g	1536	1430	0.00
5	A_g	1260	1174	0.00
6	A_g	881	821	0.00
7	A_g	549	512	0.00
8	A_u	1231	1146	0.00
9	A_u	997	929	0.00
10	A_u	367	342	0.00
11	B_1g	3244	3022	0.00
12	B_1g	1460	1360	0.00
13	B_1g	1409	1313	0.00
14	B_1g	1079	1005	0.00
15	B_1g	584	544	0.00
16	B_1u	3121	2908	35.95
17	B_1u	1027	957	37.91
18	B_1u	643	599	75.16
19	B_1u	79	74	1.29
20	B_2g	3122	2908	0.00
21	B_2g	1007	938	0.00
22	B_2g	977	910	0.00
23	B_2g	309	288	0.00
24	B_2u	3266	3042	75.88
25	B_2u	1756	1636	9.24
26	B_2u	1439	1340	0.00
27	B_2u	1212	1129	0.13
28	B_2u	975	909	0.24
29	B_3g	1242	1157	0.00
30	B_3g	733	682	0.00
31	B_3u	3244	3022	17.17
32	B_3u	3097	2885	76.61
33	B_3u	1537	1432	5.14
34	B_3u	1483	1381	0.11
35	B_3u	986	918	0.98
36	B_3u	923	860	8.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.000	0.000
C2	-1.504	0.000	0.000
C3	-0.669	1.253	0.000
C4	0.669	1.253	0.000
C5	-0.669	-1.253	0.000
C6	0.669	-1.253	0.000
H7	1.205	-2.194	0.000
H8	-1.205	-2.194	0.000
H9	1.205	2.194	0.000
H10	-1.205	2.194	0.000
H11	2.168	0.000	0.870
H12	-2.168	0.000	0.870
H13	2.168	0.000	-0.870
H14	-2.168	0.000	-0.870

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0084	2.5090	1.5061	2.5090	1.5061	2.2147	3.4864	2.2147	3.4864	1.0938	3.7734	1.0938	3.7734
C2	3.0084		1.5061	2.5090	1.5061	2.5090	3.4864	2.2147	3.4864	2.2147	3.7734	1.0938	3.7734	1.0938
C3	2.5090	1.5061		1.3384	2.5069	2.8418	3.9243	3.4892	2.0971	1.0827	3.2210	2.1384	3.2210	2.1384
C4	1.5061	2.5090	1.3384		2.8418	2.5069	3.4892	3.9243	1.0827	2.0971	2.1384	3.2210	2.1384	3.2210
C5	2.5090	1.5061	2.5069	2.8418		1.3384	2.0971	1.0827	3.9243	3.4892	3.2210	2.1384	3.2210	2.1384
C6	1.5061	2.5090	2.8418	2.5069	1.3384		1.0827	2.0971	3.4892	3.9243	2.1384	3.2210	2.1384	3.2210
H7	2.2147	3.4864	3.9243	3.4892	2.0971	1.0827		2.4099	4.3887	5.0069	2.5492	4.1165	2.5492	4.1165
H8	3.4864	2.2147	3.4892	3.9243	1.0827	2.0971	2.4099		5.0069	4.3887	4.1165	2.5492	4.1165	2.5492
H9	2.2147	3.4864	2.0971	1.0827	3.9243	3.4892	4.3887	5.0069		2.4099	2.5492	4.1165	2.5492	4.1165
H10	3.4864	2.2147	1.0827	2.0971	3.4892	3.9243	5.0069	4.3887	2.4099		4.1165	2.5492	4.1165	2.5492
H11	1.0938	3.7734	3.2210	2.1384	3.2210	2.1384	2.5492	4.1165	2.5492	4.1165		4.3353	1.7393	4.6711
H12	3.7734	1.0938	2.1384	3.2210	2.1384	3.2210	4.1165	2.5492	4.1165	2.5492	4.3353		4.6711	1.7393
H13	1.0938	3.7734	3.2210	2.1384	3.2210	2.1384	2.5492	4.1165	2.5492	4.1165	1.7393	4.6711		4.3353
H14	3.7734	1.0938	2.1384	3.2210	2.1384	3.2210	4.1165	2.5492	4.1165	2.5492	4.6711	1.7393	4.3353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.670	C1	C4	H9	116.672
C1	C6	C5	123.670	C1	C6	H7	116.672
C2	C3	C4	123.670	C2	C3	H10	116.672
C2	C5	C6	123.670	C2	C5	H8	116.672
C3	C2	C5	112.659	C3	C2	H12	109.650
C3	C2	H14	109.650	C3	C4	H9	119.658
C4	C1	C6	112.659	C4	C1	H11	109.650
C4	C1	H13	109.650	C4	C3	H10	119.658
C5	C2	H12	109.650	C5	C2	H14	109.650
C5	C6	H7	119.658	C6	C1	H11	109.650
C6	C1	H13	109.650	C6	C5	H8	119.658
H11	C1	H13	105.322	H12	C2	H14	105.322

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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