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	hartrees
Energy at 0K	-233.089414
Energy at 298.15K
HF Energy	-232.822475
Nuclear repulsion energy	231.021634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3113	12.20
2	A₁	3162	3000	45.29
3	A₁	3160	2998	6.07
4	A₁	3094	2936	40.91
5	A₁	1631	1548	0.80
6	A₁	1560	1480	0.01
7	A₁	1302	1236	1.31
8	A₁	1161	1101	1.11
9	A₁	1088	1032	0.19
10	A₁	1013	961	0.00
11	A₁	970	920	0.01
12	A₁	867	822	1.33
13	A₁	541	513	0.35
14	A₂	1254	1189	0.00
15	A₂	1134	1076	0.00
16	A₂	1087	1031	0.00
17	A₂	896	850	0.00
18	A₂	857	813	0.00
19	A₂	542	514	0.00
20	B₁	3157	2995	36.73
21	B₁	3085	2926	52.86
22	B₁	1526	1448	0.18
23	B₁	1256	1192	1.10
24	B₁	1028	976	2.23
25	B₁	839	796	3.58
26	B₁	686	651	38.20
27	B₁	457	433	7.33
28	B₂	3256	3089	6.32
29	B₂	3158	2996	85.04
30	B₂	1362	1292	12.28
31	B₂	1284	1218	0.90
32	B₂	1255	1191	7.42
33	B₂	1128	1070	3.83
34	B₂	929	882	0.26
35	B₂	863	819	5.82
36	B₂	740	702	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	1.212
C2	0.000	-0.671	1.212
C3	0.000	-1.021	-0.282
C4	0.000	1.021	-0.282
C5	1.063	0.000	-0.805
C6	-1.063	0.000	-0.805
H7	0.000	1.370	2.039
H8	0.000	-1.370	2.039
H9	0.000	-2.073	-0.575
H10	0.000	2.073	-0.575
H11	2.044	0.000	-0.322
H12	-2.044	0.000	-0.322
H13	-1.166	0.000	-1.895
H14	1.166	0.000	-1.895

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3417	2.2577	1.5350	2.3769	2.3769	1.0828	2.2023	3.2741	2.2712	2.6420	2.6420	3.3862	3.3862
C2	1.3417		1.5350	2.2577	2.3769	2.3769	2.2023	1.0828	2.2712	3.2741	2.6420	2.6420	3.3862	3.3862
C3	2.2577	1.5350		2.0428	1.5641	1.5641	3.3328	2.3470	1.0911	3.1078	2.2850	2.2850	2.2371	2.2371
C4	1.5350	2.2577	2.0428		1.5641	1.5641	2.3470	3.3328	3.1078	1.0911	2.2850	2.2850	2.2371	2.2371
C5	2.3769	2.3769	1.5641	1.5641		2.1260	3.3309	3.3309	2.3406	2.3406	1.0932	3.1440	2.4810	1.0953
C6	2.3769	2.3769	1.5641	1.5641	2.1260		3.3309	3.3309	2.3406	2.3406	3.1440	1.0932	1.0953	2.4810
H7	1.0828	2.2023	3.3328	2.3470	3.3309	3.3309		2.7410	4.3226	2.7061	3.4099	3.4099	4.3260	4.3260
H8	2.2023	1.0828	2.3470	3.3328	3.3309	3.3309	2.7410		2.7061	4.3226	3.4099	3.4099	4.3260	4.3260
H9	3.2741	2.2712	1.0911	3.1078	2.3406	2.3406	4.3226	2.7061		4.1452	2.9216	2.9216	2.7200	2.7200
H10	2.2712	3.2741	3.1078	1.0911	2.3406	2.3406	2.7061	4.3226	4.1452		2.9216	2.9216	2.7200	2.7200
H11	2.6420	2.6420	2.2850	2.2850	1.0932	3.1440	3.4099	3.4099	2.9216	2.9216		4.0873	3.5742	1.8019
H12	2.6420	2.6420	2.2850	2.2850	3.1440	1.0932	3.4099	3.4099	2.9216	2.9216	4.0873		1.8019	3.5742
H13	3.3862	3.3862	2.2371	2.2371	2.4810	1.0953	4.3260	4.3260	2.7200	2.7200	3.5742	1.8019		2.3312
H14	3.3862	3.3862	2.2371	2.2371	1.0953	2.4810	4.3260	4.3260	2.7200	2.7200	1.8019	3.5742	2.3312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.201	C1	C2	H8	130.251
C1	C4	C5	100.154	C1	C4	C6	100.154
C1	C4	H10	118.754	C2	C1	C4	103.201
C2	C1	H7	130.251	C2	C3	C5	100.154
C2	C3	C6	100.154	C2	C3	H9	118.754
C3	C2	H8	126.548	C3	C5	C4	81.538
C3	C5	H11	117.513	C3	C5	H14	113.356
C3	C6	C4	81.538	C3	C6	H12	117.513
C3	C6	H13	113.356	C4	C1	H7	126.548
C4	C5	H11	117.513	C4	C5	H14	113.356
C4	C6	H12	117.513	C4	C6	H13	113.356
C5	C3	C6	85.624	C5	C3	H9	122.648
C5	C4	C6	85.624	C5	C4	H10	122.648
C6	C3	H9	122.648	C6	C4	H10	122.648
H11	C5	H14	110.849	H12	C6	H13	110.849

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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