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	hartrees
Energy at 0K	-231.027789
Energy at 298.15K	-231.037268
HF Energy	-230.488000
Nuclear repulsion energy	227.869451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3120	8.69
2	A₁	3195	3040	7.06
3	A₁	3193	3038	25.70
4	A₁	3109	2957	27.21
5	A₁	1582	1505	0.42
6	A₁	1555	1479	0.01
7	A₁	1287	1225	3.12
8	A₁	1156	1100	1.17
9	A₁	1094	1041	0.02
10	A₁	1009	960	0.03
11	A₁	932	887	0.17
12	A₁	867	825	0.81
13	A₁	528	502	0.48
14	A₂	1279	1217	0.00
15	A₂	1146	1090	0.00
16	A₂	1108	1054	0.00
17	A₂	906	862	0.00
18	A₂	826	786	0.00
19	A₂	539	513	0.00
20	B₁	3188	3033	21.78
21	B₁	3101	2950	32.56
22	B₁	1551	1475	0.74
23	B₁	1245	1184	2.03
24	B₁	1022	972	3.58
25	B₁	807	768	8.01
26	B₁	698	664	48.55
27	B₁	466	444	8.98
28	B₂	3249	3091	4.94
29	B₂	3187	3032	48.32
30	B₂	1351	1285	16.04
31	B₂	1314	1250	0.00
32	B₂	1245	1184	7.24
33	B₂	1150	1094	2.26
34	B₂	909	864	0.01
35	B₂	820	780	5.04
36	B₂	727	692	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.678	1.225
C2	0.000	-0.678	1.225
C3	0.000	-1.044	-0.289
C4	0.000	1.044	-0.289
C5	1.089	0.000	-0.815
C6	-1.089	0.000	-0.815
H7	0.000	1.369	2.056
H8	0.000	-1.369	2.056
H9	0.000	-2.094	-0.574
H10	0.000	2.094	-0.574
H11	2.052	0.000	-0.302
H12	-2.052	0.000	-0.302
H13	-1.191	0.000	-1.906
H14	1.191	0.000	-1.906

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3552	2.2923	1.5571	2.4095	2.4095	1.0816	2.2092	3.3039	2.2892	2.6457	2.6457	3.4169	3.4169
C2	1.3552		1.5571	2.2923	2.4095	2.4095	2.2092	1.0816	2.2892	3.3039	2.6457	2.6457	3.4169	3.4169
C3	2.2923	1.5571		2.0881	1.5977	1.5977	3.3649	2.3674	1.0880	3.1510	2.3025	2.3025	2.2632	2.2632
C4	1.5571	2.2923	2.0881		1.5977	1.5977	2.3674	3.3649	3.1510	1.0880	2.3025	2.3025	2.2632	2.2632
C5	2.4095	2.4095	1.5977	1.5977		2.1776	3.3623	3.3623	2.3725	2.3725	1.0918	3.1827	2.5269	1.0951
C6	2.4095	2.4095	1.5977	1.5977	2.1776		3.3623	3.3623	2.3725	2.3725	3.1827	1.0918	1.0951	2.5269
H7	1.0816	2.2092	3.3649	2.3674	3.3623	3.3623		2.7383	4.3486	2.7280	3.4125	3.4125	4.3575	4.3575
H8	2.2092	1.0816	2.3674	3.3649	3.3623	3.3623	2.7383		2.7280	4.3486	3.4125	3.4125	4.3575	4.3575
H9	3.3039	2.2892	1.0880	3.1510	2.3725	2.3725	4.3486	2.7280		4.1881	2.9446	2.9446	2.7526	2.7526
H10	2.2892	3.3039	3.1510	1.0880	2.3725	2.3725	2.7280	4.3486	4.1881		2.9446	2.9446	2.7526	2.7526
H11	2.6457	2.6457	2.3025	2.3025	1.0918	3.1827	3.4125	3.4125	2.9446	2.9446		4.1044	3.6179	1.8207
H12	2.6457	2.6457	2.3025	2.3025	3.1827	1.0918	3.4125	3.4125	2.9446	2.9446	4.1044		1.8207	3.6179
H13	3.4169	3.4169	2.2632	2.2632	2.5269	1.0951	4.3575	4.3575	2.7526	2.7526	3.6179	1.8207		2.3814
H14	3.4169	3.4169	2.2632	2.2632	1.0951	2.5269	4.3575	4.3575	2.7526	2.7526	1.8207	3.6179	2.3814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.611	C1	C2	H8	129.748
C1	C4	C5	99.583	C1	C4	C6	99.583
C1	C4	H10	118.793	C2	C1	C4	103.611
C2	C1	H7	129.748	C2	C3	C5	99.583
C2	C3	C6	99.583	C2	C3	H9	118.793
C3	C2	H8	126.641	C3	C5	C4	81.607
C3	C5	H11	116.507	C3	C5	H14	113.047
C3	C6	C4	81.607	C3	C6	H12	116.507
C3	C6	H13	113.047	C4	C1	H7	126.641
C4	C5	H11	116.507	C4	C5	H14	113.047
C4	C6	H12	116.507	C4	C6	H13	113.047
C5	C3	C6	85.918	C5	C3	H9	122.981
C5	C4	C6	85.918	C5	C4	H10	122.981
C6	C3	H9	122.981	C6	C4	H10	122.981
H11	C5	H14	112.727	H12	C6	H13	112.727

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

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

using model chemistry: MP2/3-21G*

States and conformations

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