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	hartrees
Energy at 0K	-231.676873
Energy at 298.15K	-231.686790
Nuclear repulsion energy	231.097211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3441	3107	14.12
2	A₁	3318	2996	10.83
3	A₁	3302	2981	47.02
4	A₁	3232	2918	46.15
5	A₁	1770	1598	1.48
6	A₁	1666	1504	0.28
7	A₁	1407	1270	2.55
8	A₁	1245	1124	1.20
9	A₁	1173	1059	0.02
10	A₁	1078	974	0.10
11	A₁	1014	916	0.55
12	A₁	932	841	1.51
13	A₁	580	523	0.43
14	A₂	1383	1249	0.00
15	A₂	1240	1120	0.00
16	A₂	1174	1060	0.00
17	A₂	1092	986	0.00
18	A₂	900	812	0.00
19	A₂	590	533	0.00
20	B₁	3295	2975	42.89
21	B₁	3221	2908	54.22
22	B₁	1636	1477	1.00
23	B₁	1356	1224	0.30
24	B₁	1104	997	6.02
25	B₁	890	804	27.58
26	B₁	812	733	49.20
27	B₁	512	462	8.15
28	B₂	3408	3078	5.65
29	B₂	3311	2989	90.17
30	B₂	1466	1324	19.04
31	B₂	1407	1270	0.08
32	B₂	1363	1231	7.73
33	B₂	1221	1103	4.46
34	B₂	990	894	0.04
35	B₂	899	812	8.77
36	B₂	797	719	1.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.664	1.216
C2	0.000	-0.664	1.216
C3	0.000	-1.024	-0.280
C4	0.000	1.024	-0.280
C5	1.067	0.000	-0.811
C6	-1.067	0.000	-0.811
H7	0.000	1.352	2.035
H8	0.000	-1.352	2.035
H9	0.000	-2.063	-0.563
H10	0.000	2.063	-0.563
H11	2.036	0.000	-0.333
H12	-2.036	0.000	-0.333
H13	-1.167	0.000	-1.889
H14	1.167	0.000	-1.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3289	2.2557	1.5384	2.3846	2.3846	1.0694	2.1763	3.2567	2.2633	2.6429	2.6429	3.3830	3.3830
C2	1.3289		1.5384	2.2557	2.3846	2.3846	2.1763	1.0694	2.2633	3.2567	2.6429	2.6429	3.3830	3.3830
C3	2.2557	1.5384		2.0479	1.5709	1.5709	3.3172	2.3382	1.0773	3.1002	2.2792	2.2792	2.2360	2.2360
C4	1.5384	2.2557	2.0479		1.5709	1.5709	2.3382	3.3172	3.1002	1.0773	2.2792	2.2792	2.2360	2.2360
C5	2.3846	2.3846	1.5709	1.5709		2.1330	3.3263	3.3263	2.3358	2.3358	1.0804	3.1386	2.4799	1.0831
C6	2.3846	2.3846	1.5709	1.5709	2.1330		3.3263	3.3263	2.3358	2.3358	3.1386	1.0804	1.0831	2.4799
H7	1.0694	2.1763	3.3172	2.3382	3.3263	3.3263		2.7035	4.2913	2.6943	3.4030	3.4030	4.3116	4.3116
H8	2.1763	1.0694	2.3382	3.3172	3.3263	3.3263	2.7035		2.6943	4.2913	3.4030	3.4030	4.3116	4.3116
H9	3.2567	2.2633	1.0773	3.1002	2.3358	2.3358	4.2913	2.6943		4.1266	2.9075	2.9075	2.7159	2.7159
H10	2.2633	3.2567	3.1002	1.0773	2.3358	2.3358	2.6943	4.2913	4.1266		2.9075	2.9075	2.7159	2.7159
H11	2.6429	2.6429	2.2792	2.2792	1.0804	3.1386	3.4030	3.4030	2.9075	2.9075		4.0711	3.5602	1.7823
H12	2.6429	2.6429	2.2792	2.2792	3.1386	1.0804	3.4030	3.4030	2.9075	2.9075	4.0711		1.7823	3.5602
H13	3.3830	3.3830	2.2360	2.2360	2.4799	1.0831	4.3116	4.3116	2.7159	2.7159	3.5602	1.7823		2.3331
H14	3.3830	3.3830	2.2360	2.2360	1.0831	2.4799	4.3116	4.3116	2.7159	2.7159	1.7823	3.5602	2.3331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.515	C1	C2	H8	129.991
C1	C4	C5	100.153	C1	C4	C6	100.153
C1	C4	H10	118.772	C2	C1	C4	103.515
C2	C1	H7	129.991	C2	C3	C5	100.153
C2	C3	C6	100.153	C2	C3	H9	118.772
C3	C2	H8	126.495	C3	C5	C4	81.358
C3	C5	H11	117.359	C3	C5	H14	113.530
C3	C6	C4	81.358	C3	C6	H12	117.359
C3	C6	H13	113.530	C4	C1	H7	126.495
C4	C5	H11	117.359	C4	C5	H14	113.530
C4	C6	H12	117.359	C4	C6	H13	113.530
C5	C3	C6	85.517	C5	C3	H9	122.677
C5	C4	C6	85.517	C5	C4	H10	122.677
C6	C3	H9	122.677	C6	C4	H10	122.677
H11	C5	H14	110.936	H12	C6	H13	110.936

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	-0.137	-0.227
2	C	-0.137	-0.227
3	C	-0.331	0.244
4	C	-0.331	0.244
5	C	-0.218	-0.299
6	C	-0.218	-0.299
7	H	0.203	0.130
8	H	0.203	0.130
9	H	0.165	-0.009
10	H	0.165	-0.009
11	H	0.163	0.076
12	H	0.163	0.076
13	H	0.155	0.084
14	H	0.155	0.084

<r²>	120.614
(<r²>)^1/2	10.982

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)