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	hartrees
Energy at 0K	-232.615570
Energy at 298.15K	-232.625039
HF Energy	-231.790458
Nuclear repulsion energy	229.947762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3128	6.86
2	A₁	3178	3027	40.60
3	A₁	3169	3018	4.23
4	A₁	3094	2947	31.94
5	A₁	1588	1512	0.93
6	A₁	1502	1431	0.20
7	A₁	1277	1216	2.65
8	A₁	1141	1086	1.16
9	A₁	1061	1011	0.25
10	A₁	1002	955	0.13
11	A₁	978	931	0.00
12	A₁	858	818	1.57
13	A₁	528	503	0.25
14	A₂	1221	1163	0.00
15	A₂	1113	1060	0.00
16	A₂	1063	1013	0.00
17	A₂	877	836	0.00
18	A₂	862	821	0.00
19	A₂	534	508	0.00
20	B₁	3173	3022	22.44
21	B₁	3085	2939	52.09
22	B₁	1467	1397	1.23
23	B₁	1233	1175	2.27
24	B₁	995	948	1.91
25	B₁	838	798	2.87
26	B₁	669	638	41.62
27	B₁	445	424	7.51
28	B₂	3257	3102	2.94
29	B₂	3166	3016	67.87
30	B₂	1337	1274	11.63
31	B₂	1250	1191	1.99
32	B₂	1228	1170	7.36
33	B₂	1104	1052	2.92
34	B₂	926	882	0.59
35	B₂	864	823	5.88
36	B₂	734	699	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.679	1.214
C2	0.000	-0.679	1.214
C3	0.000	-1.025	-0.281
C4	0.000	1.025	-0.281
C5	1.066	0.000	-0.808
C6	-1.066	0.000	-0.808
H7	0.000	1.380	2.052
H8	0.000	-1.380	2.052
H9	0.000	-2.085	-0.574
H10	0.000	2.085	-0.574
H11	2.054	0.000	-0.319
H12	-2.054	0.000	-0.319
H13	-1.158	0.000	-1.909
H14	1.158	0.000	-1.909

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3586	2.2669	1.5342	2.3845	2.3845	1.0921	2.2231	3.2924	2.2747	2.6509	2.6509	3.3990	3.3990
C2	1.3586		1.5342	2.2669	2.3845	2.3845	2.2231	1.0921	2.2747	3.2924	2.6509	2.6509	3.3990	3.3990
C3	2.2669	1.5342		2.0499	1.5698	1.5698	3.3502	2.3593	1.1001	3.1239	2.2955	2.2955	2.2453	2.2453
C4	1.5342	2.2669	2.0499		1.5698	1.5698	2.3593	3.3502	3.1239	1.1001	2.2955	2.2955	2.2453	2.2453
C5	2.3845	2.3845	1.5698	1.5698		2.1313	3.3494	3.3494	2.3533	2.3533	1.1026	3.1574	2.4809	1.1045
C6	2.3845	2.3845	1.5698	1.5698	2.1313		3.3494	3.3494	2.3533	2.3533	3.1574	1.1026	1.1045	2.4809
H7	1.0921	2.2231	3.3502	2.3593	3.3494	3.3494		2.7598	4.3477	2.7190	3.4263	3.4263	4.3508	4.3508
H8	2.2231	1.0921	2.3593	3.3502	3.3494	3.3494	2.7598		2.7190	4.3477	3.4263	3.4263	4.3508	4.3508
H9	3.2924	2.2747	1.1001	3.1239	2.3533	2.3533	4.3477	2.7190		4.1704	2.9378	2.9378	2.7330	2.7330
H10	2.2747	3.2924	3.1239	1.1001	2.3533	2.3533	2.7190	4.3477	4.1704		2.9378	2.9378	2.7330	2.7330
H11	2.6509	2.6509	2.2955	2.2955	1.1026	3.1574	3.4263	3.4263	2.9378	2.9378		4.1072	3.5835	1.8251
H12	2.6509	2.6509	2.2955	2.2955	3.1574	1.1026	3.4263	3.4263	2.9378	2.9378	4.1072		1.8251	3.5835
H13	3.3990	3.3990	2.2453	2.2453	2.4809	1.1045	4.3508	4.3508	2.7330	2.7330	3.5835	1.8251		2.3156
H14	3.3990	3.3990	2.2453	2.2453	1.1045	2.4809	4.3508	4.3508	2.7330	2.7330	1.8251	3.5835	2.3156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.021	C1	C2	H8	129.907
C1	C4	C5	100.380	C1	C4	C6	100.380
C1	C4	H10	118.491	C2	C1	C4	103.021
C2	C1	H7	129.907	C2	C3	C5	100.380
C2	C3	C6	100.380	C2	C3	H9	118.491
C3	C2	H8	127.073	C3	C5	C4	81.526
C3	C5	H11	117.331	C3	C5	H14	113.042
C3	C6	C4	81.526	C3	C6	H12	117.331
C3	C6	H13	113.042	C4	C1	H7	127.073
C4	C5	H11	117.331	C4	C5	H14	113.042
C4	C6	H12	117.331	C4	C6	H13	113.042
C5	C3	C6	85.508	C5	C3	H9	122.661
C5	C4	C6	85.508	C5	C4	H10	122.661
C6	C3	H9	122.661	C6	C4	H10	122.661
H11	C5	H14	111.571	H12	C6	H13	111.571

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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