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	hartrees
Energy at 0K	-233.456552
Energy at 298.15K	-233.465154
HF Energy	-233.456552
Nuclear repulsion energy	217.899694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3165	3054	0.00
2	A_g	2977	2872	0.00
3	A_g	1753	1692	0.00
4	A_g	1473	1422	0.00
5	A_g	1225	1182	0.00
6	A_g	860	829	0.00
7	A_g	529	510	0.00
8	A_u	1206	1164	0.00
9	A_u	1004	969	0.00
10	A_u	379	366	0.00
11	B_1g	3139	3029	0.00
12	B_1g	1397	1348	0.00
13	B_1g	1357	1309	0.00
14	B_1g	1044	1007	0.00
15	B_1g	566	546	0.00
16	B_1u	2986	2881	56.73
17	B_1u	993	958	21.02
18	B_1u	629	607	46.93
19	B_1u	119	115	0.69
20	B_2g	2987	2882	0.00
21	B_2g	1016	981	0.00
22	B_2g	969	935	0.00
23	B_2g	407	392	0.00
24	B_2u	3162	3052	92.09
25	B_2u	1708	1648	6.97
26	B_2u	1382	1334	0.29
27	B_2u	1165	1125	0.01
28	B_2u	948	915	0.00
29	B_3g	1217	1174	0.00
30	B_3g	725	700	0.00
31	B_3u	3139	3029	22.12
32	B_3u	2978	2874	105.05
33	B_3u	1477	1426	2.30
34	B_3u	1440	1389	0.01
35	B_3u	965	931	0.15
36	B_3u	895	863	10.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.500	0.000	0.000
C2	-1.500	0.000	0.000
C3	-0.667	1.252	0.000
C4	0.667	1.252	0.000
C5	-0.667	-1.252	0.000
C6	0.667	-1.252	0.000
H7	1.207	-2.197	0.000
H8	-1.207	-2.197	0.000
H9	1.207	2.197	0.000
H10	-1.207	2.197	0.000
H11	2.176	0.000	0.870
H12	-2.176	0.000	0.870
H13	2.176	0.000	-0.870
H14	-2.176	0.000	-0.870

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0003	2.5026	1.5043	2.5026	1.5043	2.2161	3.4860	2.2161	3.4860	1.1020	3.7781	1.1020	3.7781
C2	3.0003		1.5043	2.5026	1.5043	2.5026	3.4860	2.2161	3.4860	2.2161	3.7781	1.1020	3.7781	1.1020
C3	2.5026	1.5043		1.3332	2.5044	2.8372	3.9247	3.4908	2.0979	1.0879	3.2261	2.1458	3.2261	2.1458
C4	1.5043	2.5026	1.3332		2.8372	2.5044	3.4908	3.9247	1.0879	2.0979	2.1458	3.2261	2.1458	3.2261
C5	2.5026	1.5043	2.5044	2.8372		1.3332	2.0979	1.0879	3.9247	3.4908	3.2261	2.1458	3.2261	2.1458
C6	1.5043	2.5026	2.8372	2.5044	1.3332		1.0879	2.0979	3.4908	3.9247	2.1458	3.2261	2.1458	3.2261
H7	2.2161	3.4860	3.9247	3.4908	2.0979	1.0879		2.4134	4.3932	5.0124	2.5539	4.1264	2.5539	4.1264
H8	3.4860	2.2161	3.4908	3.9247	1.0879	2.0979	2.4134		5.0124	4.3932	4.1264	2.5539	4.1264	2.5539
H9	2.2161	3.4860	2.0979	1.0879	3.9247	3.4908	4.3932	5.0124		2.4134	2.5539	4.1264	2.5539	4.1264
H10	3.4860	2.2161	1.0879	2.0979	3.4908	3.9247	5.0124	4.3932	2.4134		4.1264	2.5539	4.1264	2.5539
H11	1.1020	3.7781	3.2261	2.1458	3.2261	2.1458	2.5539	4.1264	2.5539	4.1264		4.3527	1.7404	4.6877
H12	3.7781	1.1020	2.1458	3.2261	2.1458	3.2261	4.1264	2.5539	4.1264	2.5539	4.3527		4.6877	1.7404
H13	1.1020	3.7781	3.2261	2.1458	3.2261	2.1458	2.5539	4.1264	2.5539	4.1264	1.7404	4.6877		4.3527
H14	3.7781	1.1020	2.1458	3.2261	2.1458	3.2261	4.1264	2.5539	4.1264	2.5539	4.6877	1.7404	4.3527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.650	C1	C4	H9	116.584
C1	C6	C5	123.650	C1	C6	H7	116.584
C2	C3	C4	123.650	C2	C3	H10	116.584
C2	C5	C6	123.650	C2	C5	H8	116.584
C3	C2	C5	112.701	C3	C2	H12	109.876
C3	C2	H14	109.876	C3	C4	H9	119.766
C4	C1	C6	112.701	C4	C1	H11	109.876
C4	C1	H13	109.876	C4	C3	H10	119.766
C5	C2	H12	109.876	C5	C2	H14	109.876
C5	C6	H7	119.766	C6	C1	H11	109.876
C6	C1	H13	109.876	C6	C5	H8	119.766
H11	C1	H13	104.304	H12	C2	H14	104.304

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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