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	hartrees
Energy at 0K	-232.850330
Energy at 298.15K	-232.859813
HF Energy	-231.856783
Nuclear repulsion energy	231.754142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3123	6.06
2	A₁	3175	3021	25.52
3	A₁	3173	3019	15.38
4	A₁	3093	2943	31.70
5	A₁	1581	1504	2.56
6	A₁	1519	1445	0.12
7	A₁	1274	1213	4.08
8	A₁	1144	1089	1.32
9	A₁	1067	1016	0.07
10	A₁	1003	955	0.06
11	A₁	976	929	0.00
12	A₁	854	813	2.49
13	A₁	531	506	0.18
14	A₂	1230	1171	0.00
15	A₂	1109	1055	0.00
16	A₂	1075	1023	0.00
17	A₂	905	861	0.00
18	A₂	859	817	0.00
19	A₂	536	510	0.00
20	B₁	3169	3015	20.23
21	B₁	3085	2935	52.94
22	B₁	1484	1412	2.97
23	B₁	1232	1172	2.94
24	B₁	1004	956	1.70
25	B₁	836	796	4.75
26	B₁	682	648	49.39
27	B₁	446	424	9.48
28	B₂	3257	3099	2.68
29	B₂	3172	3019	63.17
30	B₂	1337	1272	14.54
31	B₂	1261	1200	0.81
32	B₂	1224	1165	11.25
33	B₂	1111	1058	4.01
34	B₂	926	881	0.87
35	B₂	865	823	7.02
36	B₂	736	700	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	1.208
C2	0.000	-0.672	1.208
C3	0.000	-1.019	-0.277
C4	0.000	1.019	-0.277
C5	1.057	0.000	-0.806
C6	-1.057	0.000	-0.806
H7	0.000	1.365	2.033
H8	0.000	-1.365	2.033
H9	0.000	-2.065	-0.565
H10	0.000	2.065	-0.565
H11	2.033	0.000	-0.326
H12	-2.033	0.000	-0.326
H13	-1.144	0.000	-1.894
H14	1.144	0.000	-1.894

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3438	2.2499	1.5245	2.3716	2.3716	1.0779	2.1978	3.2612	2.2551	2.6340	2.6340	3.3732	3.3732
C2	1.3438		1.5245	2.2499	2.3716	2.3716	2.1978	1.0779	2.2551	3.2612	2.6340	2.6340	3.3732	3.3732
C3	2.2499	1.5245		2.0374	1.5604	1.5604	3.3194	2.3359	1.0854	3.0972	2.2748	2.2748	2.2272	2.2272
C4	1.5245	2.2499	2.0374		1.5604	1.5604	2.3359	3.3194	3.0972	1.0854	2.2748	2.2748	2.2272	2.2272
C5	2.3716	2.3716	1.5604	1.5604		2.1134	3.3231	3.3231	2.3321	2.3321	1.0886	3.1272	2.4544	1.0909
C6	2.3716	2.3716	1.5604	1.5604	2.1134		3.3231	3.3231	2.3321	2.3321	3.1272	1.0886	1.0909	2.4544
H7	1.0779	2.1978	3.3194	2.3359	3.3231	3.3231		2.7299	4.3033	2.6915	3.4004	3.4004	4.3119	4.3119
H8	2.1978	1.0779	2.3359	3.3194	3.3231	3.3231	2.7299		2.6915	4.3033	3.4004	3.4004	4.3119	4.3119
H9	3.2612	2.2551	1.0854	3.0972	2.3321	2.3321	4.3033	2.6915		4.1301	2.9080	2.9080	2.7086	2.7086
H10	2.2551	3.2612	3.0972	1.0854	2.3321	2.3321	2.6915	4.3033	4.1301		2.9080	2.9080	2.7086	2.7086
H11	2.6340	2.6340	2.2748	2.2748	1.0886	3.1272	3.4004	3.4004	2.9080	2.9080		4.0668	3.5429	1.8028
H12	2.6340	2.6340	2.2748	2.2748	3.1272	1.0886	3.4004	3.4004	2.9080	2.9080	4.0668		1.8028	3.5429
H13	3.3732	3.3732	2.2272	2.2272	2.4544	1.0909	4.3119	4.3119	2.7086	2.7086	3.5429	1.8028		2.2873
H14	3.3732	3.3732	2.2272	2.2272	1.0909	2.4544	4.3119	4.3119	2.7086	2.7086	1.8028	3.5429	2.2873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.149	C1	C2	H8	130.013
C1	C4	C5	100.485	C1	C4	C6	100.485
C1	C4	H10	118.577	C2	C1	C4	103.149
C2	C1	H7	130.013	C2	C3	C5	100.485
C2	C3	C6	100.485	C2	C3	H9	118.577
C3	C2	H8	126.838	C3	C5	C4	81.514
C3	C5	H11	117.245	C3	C5	H14	113.097
C3	C6	C4	81.514	C3	C6	H12	117.245
C3	C6	H13	113.097	C4	C1	H7	126.838
C4	C5	H11	117.245	C4	C5	H14	113.097
C4	C6	H12	117.245	C4	C6	H13	113.097
C5	C3	C6	85.251	C5	C3	H9	122.618
C5	C4	C6	85.251	C5	C4	H10	122.618
C6	C3	H9	122.618	C6	C4	H10	122.618
H11	C5	H14	111.626	H12	C6	H13	111.626

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)

using model chemistry: MP2/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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All results from a given calculation for C6H8 (Bicyclo[2.1.1]hex-2-ene)

using model chemistry: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)