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	hartrees
Energy at 0K	-231.846988
Energy at 298.15K	-231.855993
Nuclear repulsion energy	218.924279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3342	3017	0.00
2	A_g	3155	2847	0.00
3	A_g	1920	1733	0.00
4	A_g	1608	1452	0.00
5	A_g	1324	1195	0.00
6	A_g	908	819	0.00
7	A_g	578	521	0.00
8	A_u	1327	1198	0.00
9	A_u	1117	1008	0.00
10	A_u	418	377	0.00
11	B_1g	3314	2991	0.00
12	B_1g	1543	1393	0.00
13	B_1g	1484	1340	0.00
14	B_1g	1113	1004	0.00
15	B_1g	617	557	0.00
16	B_1u	3170	2861	84.51
17	B_1u	1094	988	35.06
18	B_1u	695	627	56.88
19	B_1u	140	126	0.59
20	B_2g	3170	2862	0.00
21	B_2g	1141	1030	0.00
22	B_2g	1055	952	0.00
23	B_2g	438	395	0.00
24	B_2u	3339	3014	97.31
25	B_2u	1872	1689	4.34
26	B_2u	1517	1369	0.07
27	B_2u	1275	1151	0.23
28	B_2u	1009	911	0.34
29	B_3g	1329	1200	0.00
30	B_3g	797	719	0.00
31	B_3u	3315	2992	25.48
32	B_3u	3155	2848	120.31
33	B_3u	1610	1453	0.74
34	B_3u	1561	1409	0.50
35	B_3u	1053	950	1.76
36	B_3u	949	857	7.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.000	0.000
C2	-1.495	0.000	0.000
C3	-0.659	1.252	0.000
C4	0.659	1.252	0.000
C5	-0.659	-1.252	0.000
C6	0.659	-1.252	0.000
H7	1.192	-2.188	0.000
H8	-1.192	-2.188	0.000
H9	1.192	2.188	0.000
H10	-1.192	2.188	0.000
H11	2.157	0.000	0.866
H12	-2.157	0.000	0.866
H13	2.157	0.000	-0.866
H14	-2.157	0.000	-0.866

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9892	2.4914	1.5050	2.4914	1.5050	2.2092	3.4655	2.2092	3.4655	1.0901	3.7529	1.0901	3.7529
C2	2.9892		1.5050	2.4914	1.5050	2.4914	3.4655	2.2092	3.4655	2.2092	3.7529	1.0901	3.7529	1.0901
C3	2.4914	1.5050		1.3188	2.5039	2.8300	3.9072	3.4815	2.0752	1.0776	3.2014	2.1353	3.2014	2.1353
C4	1.5050	2.4914	1.3188		2.8300	2.5039	3.4815	3.9072	1.0776	2.0752	2.1353	3.2014	2.1353	3.2014
C5	2.4914	1.5050	2.5039	2.8300		1.3188	2.0752	1.0776	3.9072	3.4815	3.2014	2.1353	3.2014	2.1353
C6	1.5050	2.4914	2.8300	2.5039	1.3188		1.0776	2.0752	3.4815	3.9072	2.1353	3.2014	2.1353	3.2014
H7	2.2092	3.4655	3.9072	3.4815	2.0752	1.0776		2.3850	4.3770	4.9846	2.5435	4.0937	2.5435	4.0937
H8	3.4655	2.2092	3.4815	3.9072	1.0776	2.0752	2.3850		4.9846	4.3770	4.0937	2.5435	4.0937	2.5435
H9	2.2092	3.4655	2.0752	1.0776	3.9072	3.4815	4.3770	4.9846		2.3850	2.5435	4.0937	2.5435	4.0937
H10	3.4655	2.2092	1.0776	2.0752	3.4815	3.9072	4.9846	4.3770	2.3850		4.0937	2.5435	4.0937	2.5435
H11	1.0901	3.7529	3.2014	2.1353	3.2014	2.1353	2.5435	4.0937	2.5435	4.0937		4.3141	1.7313	4.6485
H12	3.7529	1.0901	2.1353	3.2014	2.1353	3.2014	4.0937	2.5435	4.0937	2.5435	4.3141		4.6485	1.7313
H13	1.0901	3.7529	3.2014	2.1353	3.2014	2.1353	2.5435	4.0937	2.5435	4.0937	1.7313	4.6485		4.3141
H14	3.7529	1.0901	2.1353	3.2014	2.1353	3.2014	4.0937	2.5435	4.0937	2.5435	4.6485	1.7313	4.3141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.708	C1	C4	H9	116.644
C1	C6	C5	123.708	C1	C6	H7	116.644
C2	C3	C4	123.708	C2	C3	H10	116.644
C2	C5	C6	123.708	C2	C5	H8	116.644
C3	C2	C5	112.585	C3	C2	H12	109.710
C3	C2	H14	109.710	C3	C4	H9	119.648
C4	C1	C6	112.585	C4	C1	H11	109.710
C4	C1	H13	109.710	C4	C3	H10	119.648
C5	C2	H12	109.710	C5	C2	H14	109.710
C5	C6	H7	119.648	C6	C1	H11	109.710
C6	C1	H13	109.710	C6	C5	H8	119.648
H11	C1	H13	105.150	H12	C2	H14	105.150

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	-0.245	0.489
2	C	-0.245	0.489
3	C	-0.133	-0.276
4	C	-0.133	-0.276
5	C	-0.133	-0.276
6	C	-0.133	-0.276
7	H	0.128	0.114
8	H	0.128	0.114
9	H	0.128	0.114
10	H	0.128	0.114
11	H	0.128	-0.083
12	H	0.128	-0.083
13	H	0.128	-0.083
14	H	0.128	-0.083

<r²>	143.887
(<r²>)^1/2	11.995

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

using model chemistry: HF/6-31G**

States and conformations

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