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	hartrees
Energy at 0K	-231.744803
Energy at 298.15K	-231.753893
Nuclear repulsion energy	218.728337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3354	3028	0.00
2	A_g	3151	2845	0.00
3	A_g	1914	1728	0.00
4	A_g	1642	1483	0.00
5	A_g	1356	1225	0.00
6	A_g	912	824	0.00
7	A_g	595	537	0.00
8	A_u	1356	1224	0.00
9	A_u	1149	1038	0.00
10	A_u	426	385	0.00
11	B_1g	3322	3000	0.00
12	B_1g	1544	1394	0.00
13	B_1g	1524	1376	0.00
14	B_1g	1149	1037	0.00
15	B_1g	637	575	0.00
16	B_1u	3166	2859	80.07
17	B_1u	1118	1010	38.73
18	B_1u	725	654	84.24
19	B_1u	130	117	0.75
20	B_2g	3167	2859	0.00
21	B_2g	1181	1067	0.00
22	B_2g	1079	975	0.00
23	B_2g	450	406	0.00
24	B_2u	3350	3024	104.91
25	B_2u	1873	1691	2.49
26	B_2u	1526	1378	1.51
27	B_2u	1313	1185	0.55
28	B_2u	1020	921	1.13
29	B_3g	1354	1223	0.00
30	B_3g	817	738	0.00
31	B_3u	3323	3000	24.57
32	B_3u	3152	2846	112.28
33	B_3u	1644	1485	3.42
34	B_3u	1586	1432	0.37
35	B_3u	1078	974	1.35
36	B_3u	954	862	9.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.497	0.000	0.000
C2	-1.497	0.000	0.000
C3	-0.662	1.252	0.000
C4	0.662	1.252	0.000
C5	-0.662	-1.252	0.000
C6	0.662	-1.252	0.000
H7	1.196	-2.186	0.000
H8	-1.196	-2.186	0.000
H9	1.196	2.186	0.000
H10	-1.196	2.186	0.000
H11	2.158	0.000	0.866
H12	-2.158	0.000	0.866
H13	2.158	0.000	-0.866
H14	-2.158	0.000	-0.866

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9938	2.4959	1.5053	2.4959	1.5053	2.2067	3.4686	2.2067	3.4686	1.0894	3.7564	1.0894	3.7564
C2	2.9938		1.5053	2.4959	1.5053	2.4959	3.4686	2.2067	3.4686	2.2067	3.7564	1.0894	3.7564	1.0894
C3	2.4959	1.5053		1.3239	2.5049	2.8333	3.9084	3.4798	2.0794	1.0756	3.2051	2.1348	3.2051	2.1348
C4	1.5053	2.4959	1.3239		2.8333	2.5049	3.4798	3.9084	1.0756	2.0794	2.1348	3.2051	2.1348	3.2051
C5	2.4959	1.5053	2.5049	2.8333		1.3239	2.0794	1.0756	3.9084	3.4798	3.2051	2.1348	3.2051	2.1348
C6	1.5053	2.4959	2.8333	2.5049	1.3239		1.0756	2.0794	3.4798	3.9084	2.1348	3.2051	2.1348	3.2051
H7	2.2067	3.4686	3.9084	3.4798	2.0794	1.0756		2.3921	4.3722	4.9838	2.5406	4.0964	2.5406	4.0964
H8	3.4686	2.2067	3.4798	3.9084	1.0756	2.0794	2.3921		4.9838	4.3722	4.0964	2.5406	4.0964	2.5406
H9	2.2067	3.4686	2.0794	1.0756	3.9084	3.4798	4.3722	4.9838		2.3921	2.5406	4.0964	2.5406	4.0964
H10	3.4686	2.2067	1.0756	2.0794	3.4798	3.9084	4.9838	4.3722	2.3921		4.0964	2.5406	4.0964	2.5406
H11	1.0894	3.7564	3.2051	2.1348	3.2051	2.1348	2.5406	4.0964	2.5406	4.0964		4.3168	1.7312	4.6510
H12	3.7564	1.0894	2.1348	3.2051	2.1348	3.2051	4.0964	2.5406	4.0964	2.5406	4.3168		4.6510	1.7312
H13	1.0894	3.7564	3.2051	2.1348	3.2051	2.1348	2.5406	4.0964	2.5406	4.0964	1.7312	4.6510		4.3168
H14	3.7564	1.0894	2.1348	3.2051	2.1348	3.2051	4.0964	2.5406	4.0964	2.5406	4.6510	1.7312	4.3168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.689	C1	C4	H9	116.540
C1	C6	C5	123.689	C1	C6	H7	116.540
C2	C3	C4	123.689	C2	C3	H10	116.540
C2	C5	C6	123.689	C2	C5	H8	116.540
C3	C2	C5	112.621	C3	C2	H12	109.683
C3	C2	H14	109.683	C3	C4	H9	119.770
C4	C1	C6	112.621	C4	C1	H11	109.683
C4	C1	H13	109.683	C4	C3	H10	119.770
C5	C2	H12	109.683	C5	C2	H14	109.683
C5	C6	H7	119.770	C6	C1	H11	109.683
C6	C1	H13	109.683	C6	C5	H8	119.770
H11	C1	H13	105.225	H12	C2	H14	105.225

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	-0.383	0.500
2	C	-0.383	0.500
3	C	-0.153	-0.284
4	C	-0.153	-0.284
5	C	-0.153	-0.284
6	C	-0.153	-0.284
7	H	0.171	0.119
8	H	0.171	0.119
9	H	0.171	0.119
10	H	0.171	0.119
11	H	0.173	-0.085
12	H	0.173	-0.085
13	H	0.173	-0.085
14	H	0.173	-0.085

<r²>	144.322
(<r²>)^1/2	12.013

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)