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	hartrees
Energy at 0K	-231.071680
Energy at 298.15K	-231.080266
HF Energy	-230.540244
Nuclear repulsion energy	216.035148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3049	0.00
2	A_g	3050	2911	0.00
3	A_g	1720	1642	0.00
4	A_g	1574	1502	0.00
5	A_g	1294	1235	0.00
6	A_g	836	798	0.00
7	A_g	557	532	0.00
8	A_u	1286	1227	0.00
9	A_u	1012	966	0.00
10	A_u	377	360	0.00
11	B_1g	3166	3022	0.00
12	B_1g	1452	1386	0.00
13	B_1g	1395	1331	0.00
14	B_1g	1067	1018	0.00
15	B_1g	593	566	0.00
16	B_1u	3072	2933	38.22
17	B_1u	1045	997	17.84
18	B_1u	655	625	79.62
19	B_1u	65	62	0.48
20	B_2g	3073	2933	0.00
21	B_2g	1044	997	0.00
22	B_2g	996	951	0.00
23	B_2g	381	363	0.00
24	B_2u	3191	3046	67.67
25	B_2u	1684	1608	1.22
26	B_2u	1404	1340	1.72
27	B_2u	1244	1188	0.58
28	B_2u	929	887	0.43
29	B_3g	1290	1231	0.00
30	B_3g	742	708	0.00
31	B_3u	3167	3023	13.13
32	B_3u	3051	2913	47.71
33	B_3u	1583	1511	3.45
34	B_3u	1490	1422	0.06
35	B_3u	1004	958	0.53
36	B_3u	875	835	6.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.000	0.000
C2	-1.520	0.000	0.000
C3	-0.672	1.266	0.000
C4	0.672	1.266	0.000
C5	-0.672	-1.266	0.000
C6	0.672	-1.266	0.000
H7	1.212	-2.211	0.000
H8	-1.212	-2.211	0.000
H9	1.212	2.211	0.000
H10	-1.212	2.211	0.000
H11	2.180	0.000	0.881
H12	-2.180	0.000	0.881
H13	2.180	0.000	-0.881
H14	-2.180	0.000	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0393	2.5306	1.5234	2.5306	1.5234	2.2321	3.5143	2.2321	3.5143	1.1010	3.8029	1.1010	3.8029
C2	3.0393		1.5234	2.5306	1.5234	2.5306	3.5143	2.2321	3.5143	2.2321	3.8029	1.1010	3.8029	1.1010
C3	2.5306	1.5234		1.3435	2.5312	2.8657	3.9540	3.5181	2.1077	1.0888	3.2418	2.1569	3.2418	2.1569
C4	1.5234	2.5306	1.3435		2.8657	2.5312	3.5181	3.9540	1.0888	2.1077	2.1569	3.2418	2.1569	3.2418
C5	2.5306	1.5234	2.5312	2.8657		1.3435	2.1077	1.0888	3.9540	3.5181	3.2418	2.1569	3.2418	2.1569
C6	1.5234	2.5306	2.8657	2.5312	1.3435		1.0888	2.1077	3.5181	3.9540	2.1569	3.2418	2.1569	3.2418
H7	2.2321	3.5143	3.9540	3.5181	2.1077	1.0888		2.4243	4.4216	5.0426	2.5691	4.1436	2.5691	4.1436
H8	3.5143	2.2321	3.5181	3.9540	1.0888	2.1077	2.4243		5.0426	4.4216	4.1436	2.5691	4.1436	2.5691
H9	2.2321	3.5143	2.1077	1.0888	3.9540	3.5181	4.4216	5.0426		2.4243	2.5691	4.1436	2.5691	4.1436
H10	3.5143	2.2321	1.0888	2.1077	3.5181	3.9540	5.0426	4.4216	2.4243		4.1436	2.5691	4.1436	2.5691
H11	1.1010	3.8029	3.2418	2.1569	3.2418	2.1569	2.5691	4.1436	2.5691	4.1436		4.3595	1.7623	4.7022
H12	3.8029	1.1010	2.1569	3.2418	2.1569	3.2418	4.1436	2.5691	4.1436	2.5691	4.3595		4.7022	1.7623
H13	1.1010	3.8029	3.2418	2.1569	3.2418	2.1569	2.5691	4.1436	2.5691	4.1436	1.7623	4.7022		4.3595
H14	3.8029	1.1010	2.1569	3.2418	2.1569	3.2418	4.1436	2.5691	4.1436	2.5691	4.7022	1.7623	4.3595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.820	C1	C4	H9	116.423
C1	C6	C5	123.820	C1	C6	H7	116.423
C2	C3	C4	123.820	C2	C3	H10	116.423
C2	C5	C6	123.820	C2	C5	H8	116.423
C3	C2	C5	112.361	C3	C2	H12	109.493
C3	C2	H14	109.493	C3	C4	H9	119.758
C4	C1	C6	112.361	C4	C1	H11	109.493
C4	C1	H13	109.493	C4	C3	H10	119.758
C5	C2	H12	109.493	C5	C2	H14	109.493
C5	C6	H7	119.758	C6	C1	H11	109.493
C6	C1	H13	109.493	C6	C5	H8	119.758
H11	C1	H13	106.325	H12	C2	H14	106.325

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

using model chemistry: MP2/3-21G

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	ESP
1	C	-0.477	0.210
2	C	-0.477	0.231
3	C	-0.151	-0.229
4	C	-0.151	-0.219
5	C	-0.151	-0.229
6	C	-0.151	-0.219
7	H	0.183	0.115
8	H	0.183	0.116
9	H	0.183	0.115
10	H	0.183	0.116
11	H	0.206	0.000
12	H	0.206	-0.004
13	H	0.206	0.000
14	H	0.206	-0.004

<r²>	147.439
(<r²>)^1/2	12.142

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

using model chemistry: MP2/3-21G

States and conformations

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