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	hartrees
Energy at 0K	-232.669046
Energy at 298.15K	-232.677604
HF Energy	-231.850979
Nuclear repulsion energy	216.894349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3063	0.00
2	A_g	3052	2900	0.00
3	A_g	1751	1664	0.00
4	A_g	1465	1393	0.00
5	A_g	1220	1160	0.00
6	A_g	881	837	0.00
7	A_g	533	507	0.00
8	A_u	1212	1152	0.00
9	A_u	987	938	0.00
10	A_u	370	352	0.00
11	B_1g	3198	3039	0.00
12	B_1g	1422	1351	0.00
13	B_1g	1353	1285	0.00
14	B_1g	1066	1014	0.00
15	B_1g	570	542	0.00
16	B_1u	3088	2935	38.75
17	B_1u	992	942	21.78
18	B_1u	632	601	56.89
19	B_1u	102	97	0.84
20	B_2g	3090	2937	0.00
21	B_2g	993	944	0.00
22	B_2g	967	919	0.00
23	B_2g	368	350	0.00
24	B_2u	3222	3062	62.90
25	B_2u	1709	1624	4.95
26	B_2u	1394	1325	0.00
27	B_2u	1169	1111	0.02
28	B_2u	969	921	0.14
29	B_3g	1222	1162	0.00
30	B_3g	725	689	0.00
31	B_3u	3198	3039	11.96
32	B_3u	3053	2902	73.59
33	B_3u	1468	1395	5.85
34	B_3u	1435	1364	0.22
35	B_3u	961	913	0.18
36	B_3u	922	876	9.74

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.000	0.000
C2	-1.508	0.000	0.000
C3	-0.674	1.253	0.000
C4	0.674	1.253	0.000
C5	-0.674	-1.253	0.000
C6	0.674	-1.253	0.000
H7	1.207	-2.211	0.000
H8	-1.207	-2.211	0.000
H9	1.207	2.211	0.000
H10	-1.207	2.211	0.000
H11	2.183	0.000	0.878
H12	-2.183	0.000	0.878
H13	2.183	0.000	-0.878
H14	-2.183	0.000	-0.878

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0168	2.5171	1.5055	2.5171	1.5055	2.2318	3.5022	2.2318	3.5022	1.1073	3.7947	1.1073	3.7947
C2	3.0168		1.5055	2.5171	1.5055	2.5171	3.5022	2.2318	3.5022	2.2318	3.7947	1.1073	3.7947	1.1073
C3	2.5171	1.5055		1.3488	2.5067	2.8466	3.9428	3.5055	2.1115	1.0963	3.2416	2.1491	3.2416	2.1491
C4	1.5055	2.5171	1.3488		2.8466	2.5067	3.5055	3.9428	1.0963	2.1115	2.1491	3.2416	2.1491	3.2416
C5	2.5171	1.5055	2.5067	2.8466		1.3488	2.1115	1.0963	3.9428	3.5055	3.2416	2.1491	3.2416	2.1491
C6	1.5055	2.5171	2.8466	2.5067	1.3488		1.0963	2.1115	3.5055	3.9428	2.1491	3.2416	2.1491	3.2416
H7	2.2318	3.5022	3.9428	3.5055	2.1115	1.0963		2.4145	4.4229	5.0390	2.5717	4.1421	2.5717	4.1421
H8	3.5022	2.2318	3.5055	3.9428	1.0963	2.1115	2.4145		5.0390	4.4229	4.1421	2.5717	4.1421	2.5717
H9	2.2318	3.5022	2.1115	1.0963	3.9428	3.5055	4.4229	5.0390		2.4145	2.5717	4.1421	2.5717	4.1421
H10	3.5022	2.2318	1.0963	2.1115	3.5055	3.9428	5.0390	4.4229	2.4145		4.1421	2.5717	4.1421	2.5717
H11	1.1073	3.7947	3.2416	2.1491	3.2416	2.1491	2.5717	4.1421	2.5717	4.1421		4.3666	1.7558	4.7064
H12	3.7947	1.1073	2.1491	3.2416	2.1491	3.2416	4.1421	2.5717	4.1421	2.5717	4.3666		4.7064	1.7558
H13	1.1073	3.7947	3.2416	2.1491	3.2416	2.1491	2.5717	4.1421	2.5717	4.1421	1.7558	4.7064		4.3666
H14	3.7947	1.1073	2.1491	3.2416	2.1491	3.2416	4.1421	2.5717	4.1421	2.5717	4.7064	1.7558	4.3666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.640	C1	C4	H9	117.279
C1	C6	C5	123.640	C1	C6	H7	117.279
C2	C3	C4	123.640	C2	C3	H10	117.279
C2	C5	C6	123.640	C2	C5	H8	117.279
C3	C2	C5	112.720	C3	C2	H12	109.733
C3	C2	H14	109.733	C3	C4	H9	119.081
C4	C1	C6	112.720	C4	C1	H11	109.733
C4	C1	H13	109.733	C4	C3	H10	119.081
C5	C2	H12	109.733	C5	C2	H14	109.733
C5	C6	H7	119.081	C6	C1	H11	109.733
C6	C1	H13	109.733	C6	C5	H8	119.081
H11	C1	H13	104.896	H12	C2	H14	104.896

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

using model chemistry: MP2=FULL/cc-pVDZ

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=FULL/cc-pVDZ

States and conformations

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