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	hartrees
Energy at 0K	-232.494774
Energy at 298.15K	-232.503592
HF Energy	-231.833330
Nuclear repulsion energy	218.818941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3301	3049	0.00
2	A_g	3128	2890	0.00
3	A_g	1877	1734	0.00
4	A_g	1581	1460	0.00
5	A_g	1299	1200	0.00
6	A_g	906	837	0.00
7	A_g	565	522	0.00
8	A_u	1291	1193	0.00
9	A_u	1058	978	0.00
10	A_u	398	368	0.00
11	B_1g	3275	3025	0.00
12	B_1g	1507	1392	0.00
13	B_1g	1451	1340	0.00
14	B_1g	1109	1024	0.00
15	B_1g	602	556	0.00
16	B_1u	3150	2910	56.34
17	B_1u	1068	987	27.89
18	B_1u	674	623	60.93
19	B_1u	119	110	0.63
20	B_2g	3151	2910	0.00
21	B_2g	1085	1002	0.00
22	B_2g	1023	945	0.00
23	B_2g	403	373	0.00
24	B_2u	3298	3046	77.82
25	B_2u	1832	1692	3.60
26	B_2u	1485	1372	0.04
27	B_2u	1250	1154	0.10
28	B_2u	1004	927	0.26
29	B_3g	1296	1197	0.00
30	B_3g	773	714	0.00
31	B_3u	3275	3025	17.01
32	B_3u	3129	2890	83.49
33	B_3u	1582	1461	2.82
34	B_3u	1524	1407	0.34
35	B_3u	1021	943	1.09
36	B_3u	949	877	7.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.494	0.000	0.000
C2	-1.494	0.000	0.000
C3	-0.662	1.249	0.000
C4	0.662	1.249	0.000
C5	-0.662	-1.249	0.000
C6	0.662	-1.249	0.000
H7	1.197	-2.190	0.000
H8	-1.197	-2.190	0.000
H9	1.197	2.190	0.000
H10	-1.197	2.190	0.000
H11	2.161	0.000	0.868
H12	-2.161	0.000	0.868
H13	2.161	0.000	-0.868
H14	-2.161	0.000	-0.868

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9889	2.4924	1.5007	2.4924	1.5007	2.2101	3.4702	2.2101	3.4702	1.0942	3.7568	1.0942	3.7568
C2	2.9889		1.5007	2.4924	1.5007	2.4924	3.4702	2.2101	3.4702	2.2101	3.7568	1.0942	3.7568	1.0942
C3	2.4924	1.5007		1.3249	2.4979	2.8275	3.9097	3.4804	2.0844	1.0826	3.2068	2.1350	3.2068	2.1350
C4	1.5007	2.4924	1.3249		2.8275	2.4979	3.4804	3.9097	1.0826	2.0844	2.1350	3.2068	2.1350	3.2068
C5	2.4924	1.5007	2.4979	2.8275		1.3249	2.0844	1.0826	3.9097	3.4804	3.2068	2.1350	3.2068	2.1350
C6	1.5007	2.4924	2.8275	2.4979	1.3249		1.0826	2.0844	3.4804	3.9097	2.1350	3.2068	2.1350	3.2068
H7	2.2101	3.4702	3.9097	3.4804	2.0844	1.0826		2.3948	4.3801	4.9921	2.5451	4.1021	2.5451	4.1021
H8	3.4702	2.2101	3.4804	3.9097	1.0826	2.0844	2.3948		4.9921	4.3801	4.1021	2.5451	4.1021	2.5451
H9	2.2101	3.4702	2.0844	1.0826	3.9097	3.4804	4.3801	4.9921		2.3948	2.5451	4.1021	2.5451	4.1021
H10	3.4702	2.2101	1.0826	2.0844	3.4804	3.9097	4.9921	4.3801	2.3948		4.1021	2.5451	4.1021	2.5451
H11	1.0942	3.7568	3.2068	2.1350	3.2068	2.1350	2.5451	4.1021	2.5451	4.1021		4.3215	1.7359	4.6571
H12	3.7568	1.0942	2.1350	3.2068	2.1350	3.2068	4.1021	2.5451	4.1021	2.5451	4.3215		4.6571	1.7359
H13	1.0942	3.7568	3.2068	2.1350	3.2068	2.1350	2.5451	4.1021	2.5451	4.1021	1.7359	4.6571		4.3215
H14	3.7568	1.0942	2.1350	3.2068	2.1350	3.2068	4.1021	2.5451	4.1021	2.5451	4.6571	1.7359	4.3215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.670	C1	C4	H9	116.715
C1	C6	C5	123.670	C1	C6	H7	116.715
C2	C3	C4	123.670	C2	C3	H10	116.715
C2	C5	C6	123.670	C2	C5	H8	116.715
C3	C2	C5	112.660	C3	C2	H12	109.731
C3	C2	H14	109.731	C3	C4	H9	119.615
C4	C1	C6	112.660	C4	C1	H11	109.731
C4	C1	H13	109.731	C4	C3	H10	119.615
C5	C2	H12	109.731	C5	C2	H14	109.731
C5	C6	H7	119.615	C6	C1	H11	109.731
C6	C1	H13	109.731	C6	C5	H8	119.615
H11	C1	H13	104.974	H12	C2	H14	104.974

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

using model chemistry: CID/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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All results from a given calculation for C6H8 (1,4-Cyclohexadiene)

using model chemistry: CID/6-31G*

States and conformations

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