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	hartrees
Energy at 0K	-231.920855
Energy at 298.15K	-231.929898
HF Energy	-231.920855
Nuclear repulsion energy	219.464981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3316	3006	0.00
2	A_g	3135	2842	0.00
3	A_g	1890	1713	0.00
4	A_g	1599	1449	0.00
5	A_g	1318	1194	0.00
6	A_g	902	817	0.00
7	A_g	579	525	0.00
8	A_u	1327	1203	0.00
9	A_u	1118	1014	0.00
10	A_u	422	383	0.00
11	B_1g	3289	2981	0.00
12	B_1g	1535	1392	0.00
13	B_1g	1483	1344	0.00
14	B_1g	1107	1003	0.00
15	B_1g	618	560	0.00
16	B_1u	3143	2849	58.75
17	B_1u	1092	990	43.13
18	B_1u	694	629	68.98
19	B_1u	147	133	0.98
20	B_2g	3144	2850	0.00
21	B_2g	1146	1039	0.00
22	B_2g	1052	953	0.00
23	B_2g	447	405	0.00
24	B_2u	3314	3004	79.70
25	B_2u	1841	1668	7.74
26	B_2u	1510	1369	0.01
27	B_2u	1270	1151	0.42
28	B_2u	1003	909	0.53
29	B_3g	1327	1203	0.00
30	B_3g	798	723	0.00
31	B_3u	3289	2981	26.27
32	B_3u	3136	2843	112.40
33	B_3u	1601	1451	3.21
34	B_3u	1557	1411	1.54
35	B_3u	1055	956	1.95
36	B_3u	943	854	8.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.000	0.000
C2	-1.484	0.000	0.000
C3	-0.656	1.250	0.000
C4	0.656	1.250	0.000
C5	-0.656	-1.250	0.000
C6	0.656	-1.250	0.000
H7	1.182	-2.187	0.000
H8	-1.182	-2.187	0.000
H9	1.182	2.187	0.000
H10	-1.182	2.187	0.000
H11	2.147	0.000	0.863
H12	-2.147	0.000	0.863
H13	2.147	0.000	-0.863
H14	-2.147	0.000	-0.863

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		2.9688	2.4781	1.4995	2.4781	1.4995	2.2074	3.4481	2.2074	3.4481	1.0881	3.7324	1.0881	3.7324
C2	2.9688		1.4995	2.4781	1.4995	2.4781	3.4481	2.2074	3.4481	2.2074	3.7324	1.0881	3.7324	1.0881
C3	2.4781	1.4995		1.3111	2.4993	2.8224	3.8966	3.4763	2.0624	1.0745	3.1875	2.1285	3.1875	2.1285
C4	1.4995	2.4781	1.3111		2.8224	2.4993	3.4763	3.8966	1.0745	2.0624	2.1285	3.1875	2.1285	3.1875
C5	2.4781	1.4995	2.4993	2.8224		1.3111	2.0624	1.0745	3.8966	3.4763	3.1875	2.1285	3.1875	2.1285
C6	1.4995	2.4781	2.8224	2.4993	1.3111		1.0745	2.0624	3.4763	3.8966	2.1285	3.1875	2.1285	3.1875
H7	2.2074	3.4481	3.8966	3.4763	2.0624	1.0745		2.3634	4.3731	4.9709	2.5412	4.0749	2.5412	4.0749
H8	3.4481	2.2074	3.4763	3.8966	1.0745	2.0624	2.3634		4.9709	4.3731	4.0749	2.5412	4.0749	2.5412
H9	2.2074	3.4481	2.0624	1.0745	3.8966	3.4763	4.3731	4.9709		2.3634	2.5412	4.0749	2.5412	4.0749
H10	3.4481	2.2074	1.0745	2.0624	3.4763	3.8966	4.9709	4.3731	2.3634		4.0749	2.5412	4.0749	2.5412
H11	1.0881	3.7324	3.1875	2.1285	3.1875	2.1285	2.5412	4.0749	2.5412	4.0749		4.2935	1.7266	4.6277
H12	3.7324	1.0881	2.1285	3.1875	2.1285	3.1875	4.0749	2.5412	4.0749	2.5412	4.2935		4.6277	1.7266
H13	1.0881	3.7324	3.1875	2.1285	3.1875	2.1285	2.5412	4.0749	2.5412	4.0749	1.7266	4.6277		4.2935
H14	3.7324	1.0881	2.1285	3.1875	2.1285	3.1875	4.0749	2.5412	4.0749	2.5412	4.6277	1.7266	4.2935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.554	C1	C4	H9	117.128
C1	C6	C5	123.554	C1	C6	H7	117.128
C2	C3	C4	123.554	C2	C3	H10	117.128
C2	C5	C6	123.554	C2	C5	H8	117.128
C3	C2	C5	112.893	C3	C2	H12	109.661
C3	C2	H14	109.661	C3	C4	H9	119.319
C4	C1	C6	112.893	C4	C1	H11	109.661
C4	C1	H13	109.661	C4	C3	H10	119.319
C5	C2	H12	109.661	C5	C2	H14	109.661
C5	C6	H7	119.319	C6	C1	H11	109.661
C6	C1	H13	109.661	C6	C5	H8	119.319
H11	C1	H13	105.006	H12	C2	H14	105.006

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

using model chemistry: HF/Def2TZVPP

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
1	C	0.070
2	C	0.070
3	C	-0.149
4	C	-0.149
5	C	-0.149
6	C	-0.149
7	H	0.070
8	H	0.070
9	H	0.070
10	H	0.070
11	H	0.043
12	H	0.043
13	H	0.043
14	H	0.043

<r²>	143.572
(<r²>)^1/2	11.982

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

using model chemistry: HF/Def2TZVPP

States and conformations

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