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	hartrees
Energy at 0K	-232.877214
Energy at 298.15K	-232.885489
HF Energy	-231.794183
Nuclear repulsion energy	221.192274

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3104	2947	0.00
2	A_g	1721	1634	0.00
3	A_g	1498	1422	0.00
4	A_g	1203	1142	0.00
5	A_g	895	850	0.00
6	A_g	689	654	0.00
7	A_u	3143	2984	0.00
8	A_u	1155	1096	0.00
9	A_u	994	944	0.00
10	A_u	209	198	0.00
11	B_1g	3095	2939	0.00
12	B_1g	1479	1404	0.00
13	B_1g	1286	1221	0.00
14	B_1g	1158	1100	0.00
15	B_1g	807	766	0.00
16	B_1u	3156	2996	70.79
17	B_1u	1093	1038	2.22
18	B_1u	823	782	0.02
19	B_1u	54	51	13.16
20	B_2g	3157	2997	0.00
21	B_2g	1063	1009	0.00
22	B_2g	748	710	0.00
23	B_2u	3097	2940	71.61
24	B_2u	1483	1408	1.00
25	B_2u	1225	1163	13.41
26	B_2u	915	869	0.15
27	B_2u	405	384	7.76
28	B_3g	3144	2985	0.00
29	B_3g	1179	1120	0.00
30	B_3g	1026	974	0.00
31	B_3g	367	348	0.00
32	B_3u	3101	2944	132.21
33	B_3u	1500	1425	1.21
34	B_3u	1293	1228	0.55
35	B_3u	1194	1134	0.60
36	B_3u	836	793	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	0.000
C3	1.514	-0.797	0.000
C4	1.514	0.797	0.000
C5	-1.514	0.797	0.000
C6	-1.514	-0.797	0.000
H7	-1.960	-1.239	0.886
H8	-1.960	-1.239	-0.886
H9	-1.960	1.239	0.886
H10	-1.960	1.239	-0.886
H11	1.960	-1.239	0.886
H12	1.960	-1.239	-0.886
H13	1.960	1.239	0.886
H14	1.960	1.239	-0.886

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3197	2.1007	1.5200	1.5200	2.1007	2.8692	2.8692	2.2275	2.2275	2.8692	2.8692	2.2275	2.2275
C2	1.3197		1.5200	2.1007	2.1007	1.5200	2.2275	2.2275	2.8692	2.8692	2.2275	2.2275	2.8692	2.8692
C3	2.1007	1.5200		1.5931	3.4213	3.0277	3.6122	3.6122	4.1227	4.1227	1.0859	1.0859	2.2644	2.2644
C4	1.5200	2.1007	1.5931		3.0277	3.4213	4.1227	4.1227	3.6122	3.6122	2.2644	2.2644	1.0859	1.0859
C5	1.5200	2.1007	3.4213	3.0277		1.5931	2.2644	2.2644	1.0859	1.0859	4.1227	4.1227	3.6122	3.6122
C6	2.1007	1.5200	3.0277	3.4213	1.5931		1.0859	1.0859	2.2644	2.2644	3.6122	3.6122	4.1227	4.1227
H7	2.8692	2.2275	3.6122	4.1227	2.2644	1.0859		1.7713	2.4782	3.0462	3.9201	4.3017	4.6377	4.9645
H8	2.8692	2.2275	3.6122	4.1227	2.2644	1.0859	1.7713		3.0462	2.4782	4.3017	3.9201	4.9645	4.6377
H9	2.2275	2.8692	4.1227	3.6122	1.0859	2.2644	2.4782	3.0462		1.7713	4.6377	4.9645	3.9201	4.3017
H10	2.2275	2.8692	4.1227	3.6122	1.0859	2.2644	3.0462	2.4782	1.7713		4.9645	4.6377	4.3017	3.9201
H11	2.8692	2.2275	1.0859	2.2644	4.1227	3.6122	3.9201	4.3017	4.6377	4.9645		1.7713	2.4782	3.0462
H12	2.8692	2.2275	1.0859	2.2644	4.1227	3.6122	4.3017	3.9201	4.9645	4.6377	1.7713		3.0462	2.4782
H13	2.2275	2.8692	2.2644	1.0859	3.6122	4.1227	4.6377	4.9645	3.9201	4.3017	2.4782	3.0462		1.7713
H14	2.2275	2.8692	2.2644	1.0859	3.6122	4.1227	4.9645	4.6377	4.3017	3.9201	3.0462	2.4782	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.160	C1	C2	C6	95.160
C1	C4	C3	84.840	C1	C4	H13	116.478
C1	C4	H14	116.478	C1	C5	C6	84.840
C1	C5	H9	116.478	C1	C5	H10	116.478
C2	C1	C4	95.160	C2	C1	C5	95.160
C2	C3	C4	84.840	C2	C3	H11	116.478
C2	C3	H12	116.478	C2	C6	C5	84.840
C2	C6	H7	116.478	C2	C6	H8	116.478
C3	C2	C6	169.680	C3	C4	H13	114.049
C3	C4	H14	114.049	C4	C1	C5	169.680
C4	C3	H11	114.049	C4	C3	H12	114.049
C5	C6	H7	114.049	C5	C6	H8	114.049
C6	C5	H9	114.049	C6	C5	H10	114.049
H7	C6	H8	109.283	H9	C5	H10	109.283
H11	C3	H12	109.283	H13	C4	H14	109.283

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: MP2=FULL/cc-pVTZ

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 (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)