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	hartrees
Energy at 0K	-231.788399
Energy at 298.15K	-231.798272
Nuclear repulsion energy	232.197524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3410	3077	14.69
2	A₁	3279	2959	11.90
3	A₁	3274	2955	57.17
4	A₁	3212	2899	52.63
5	A₁	1788	1614	1.48
6	A₁	1656	1494	0.00
7	A₁	1410	1273	0.57
8	A₁	1237	1117	0.73
9	A₁	1164	1051	0.20
10	A₁	1073	968	0.16
11	A₁	1020	920	0.43
12	A₁	921	831	1.54
13	A₁	577	521	0.32
14	A₂	1355	1223	0.00
15	A₂	1237	1117	0.00
16	A₂	1162	1049	0.00
17	A₂	1046	944	0.00
18	A₂	913	824	0.00
19	A₂	579	523	0.00
20	B₁	3267	2949	50.78
21	B₁	3200	2888	65.43
22	B₁	1621	1463	0.03
23	B₁	1365	1232	0.14
24	B₁	1098	991	3.57
25	B₁	895	808	8.59
26	B₁	780	704	44.59
27	B₁	497	449	7.00
28	B₂	3381	3052	7.16
29	B₂	3274	2955	109.36
30	B₂	1467	1324	15.39
31	B₂	1381	1247	1.69
32	B₂	1370	1237	6.12
33	B₂	1207	1089	4.99
34	B₂	986	890	0.12
35	B₂	908	820	7.56
36	B₂	790	713	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.661	1.212
C2	0.000	-0.661	1.212
C3	0.000	-1.015	-0.281
C4	0.000	1.015	-0.281
C5	1.058	0.000	-0.806
C6	-1.058	0.000	-0.806
H7	0.000	1.349	2.034
H8	0.000	-1.349	2.034
H9	0.000	-2.058	-0.567
H10	0.000	2.058	-0.567
H11	2.033	0.000	-0.333
H12	-2.033	0.000	-0.333
H13	-1.156	0.000	-1.887
H14	1.156	0.000	-1.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3213	2.2436	1.5336	2.3715	2.3715	1.0730	2.1719	3.2488	2.2618	2.6368	2.6368	3.3725	3.3725
C2	1.3213		1.5336	2.2436	2.3715	2.3715	2.1719	1.0730	2.2618	3.2488	2.6368	2.6368	3.3725	3.3725
C3	2.2436	1.5336		2.0299	1.5571	1.5571	3.3088	2.3389	1.0818	3.0864	2.2725	2.2725	2.2243	2.2243
C4	1.5336	2.2436	2.0299		1.5571	1.5571	2.3389	3.3088	3.0864	1.0818	2.2725	2.2725	2.2243	2.2243
C5	2.3715	2.3715	1.5571	1.5571		2.1156	3.3173	3.3173	2.3263	2.3263	1.0835	3.1264	2.4639	1.0860
C6	2.3715	2.3715	1.5571	1.5571	2.1156		3.3173	3.3173	2.3263	2.3263	3.1264	1.0835	1.0860	2.4639
H7	1.0730	2.1719	3.3088	2.3389	3.3173	3.3173		2.6987	4.2869	2.6960	3.3993	3.3993	4.3051	4.3051
H8	2.1719	1.0730	2.3389	3.3088	3.3173	3.3173	2.6987		2.6960	4.2869	3.3993	3.3993	4.3051	4.3051
H9	3.2488	2.2618	1.0818	3.0864	2.3263	2.3263	4.2869	2.6960		4.1163	2.9021	2.9021	2.7047	2.7047
H10	2.2618	3.2488	3.0864	1.0818	2.3263	2.3263	2.6960	4.2869	4.1163		2.9021	2.9021	2.7047	2.7047
H11	2.6368	2.6368	2.2725	2.2725	1.0835	3.1264	3.3993	3.3993	2.9021	2.9021		4.0653	3.5474	1.7845
H12	2.6368	2.6368	2.2725	2.2725	3.1264	1.0835	3.3993	3.3993	2.9021	2.9021	4.0653		1.7845	3.5474
H13	3.3725	3.3725	2.2243	2.2243	2.4639	1.0860	4.3051	4.3051	2.7047	2.7047	3.5474	1.7845		2.3122
H14	3.3725	3.3725	2.2243	2.2243	1.0860	2.4639	4.3051	4.3051	2.7047	2.7047	1.7845	3.5474	2.3122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.358	C1	C2	H8	129.933
C1	C4	C5	100.220	C1	C4	C6	100.220
C1	C4	H10	118.707	C2	C1	C4	103.358
C2	C1	H7	129.933	C2	C3	C5	100.220
C2	C3	C6	100.220	C2	C3	H9	118.707
C3	C2	H8	126.709	C3	C5	C4	81.355
C3	C5	H11	117.652	C3	C5	H14	113.406
C3	C6	C4	81.355	C3	C6	H12	117.652
C3	C6	H13	113.406	C4	C1	H7	126.709
C4	C5	H11	117.652	C4	C5	H14	113.406
C4	C6	H12	117.652	C4	C6	H13	113.406
C5	C3	C6	85.583	C5	C3	H9	122.637
C5	C4	C6	85.583	C5	C4	H10	122.637
C6	C3	H9	122.637	C6	C4	H10	122.637
H11	C5	H14	110.682	H12	C6	H13	110.682

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

using model chemistry: HF/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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Number	Element	Mulliken	CHELPG
1	C	-0.124	-0.232
2	C	-0.124	-0.232
3	C	-0.189	0.294
4	C	-0.189	0.294
5	C	-0.177	-0.328
6	C	-0.177	-0.328
7	H	0.144	0.128
8	H	0.144	0.128
9	H	0.119	-0.024
10	H	0.119	-0.024
11	H	0.116	0.078
12	H	0.116	0.078
13	H	0.111	0.084
14	H	0.111	0.084

<r²>	119.518
(<r²>)^1/2	10.932

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

using model chemistry: HF/6-31G**

States and conformations

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