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	hartrees
Energy at 0K	-233.203095
Energy at 298.15K	-233.197662
HF Energy	-233.382631
Nuclear repulsion energy	230.732560

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3134	11.73
2	A₁	3120	3011	11.77
3	A₁	3118	3008	39.15
4	A₁	3050	2943	42.12
5	A₁	1627	1570	1.37
6	A₁	1513	1460	0.02
7	A₁	1274	1229	1.13
8	A₁	1145	1105	0.84
9	A₁	1066	1029	0.15
10	A₁	996	961	0.03
11	A₁	949	916	0.02
12	A₁	853	823	1.48
13	A₁	526	507	0.42
14	A₂	1226	1183	0.00
15	A₂	1108	1069	0.00
16	A₂	1066	1029	0.00
17	A₂	914	882	0.00
18	A₂	838	808	0.00
19	A₂	536	517	0.00
20	B₁	3112	3004	35.72
21	B₁	3039	2933	57.58
22	B₁	1479	1427	0.34
23	B₁	1235	1192	0.56
24	B₁	1004	969	1.98
25	B₁	825	796	3.77
26	B₁	700	675	32.34
27	B₁	452	436	5.03
28	B₂	3220	3107	5.82
29	B₂	3117	3008	88.66
30	B₂	1333	1287	12.06
31	B₂	1257	1213	0.92
32	B₂	1227	1184	5.78
33	B₂	1107	1068	3.81
34	B₂	911	879	0.41
35	B₂	848	818	5.87
36	B₂	730	704	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	1.215
C2	0.000	-0.668	1.215
C3	0.000	-1.022	-0.280
C4	0.000	1.022	-0.280
C5	1.066	0.000	-0.809
C6	-1.066	0.000	-0.809
H7	0.000	1.367	2.039
H8	0.000	-1.367	2.039
H9	0.000	-2.072	-0.570
H10	0.000	2.072	-0.570
H11	2.046	0.000	-0.327
H12	-2.046	0.000	-0.327
H13	-1.164	0.000	-1.900
H14	1.164	0.000	-1.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3355	2.2561	1.5365	2.3834	2.3834	1.0806	2.1953	3.2703	2.2717	2.6483	2.6483	3.3920	3.3920
C2	1.3355		1.5365	2.2561	2.3834	2.3834	2.1953	1.0806	2.2717	3.2703	2.6483	2.6483	3.3920	3.3920
C3	2.2561	1.5365		2.0436	1.5686	1.5686	3.3293	2.3445	1.0897	3.1074	2.2879	2.2879	2.2415	2.2415
C4	1.5365	2.2561	2.0436		1.5686	1.5686	2.3445	3.3293	3.1074	1.0897	2.2879	2.2879	2.2415	2.2415
C5	2.3834	2.3834	1.5686	1.5686		2.1319	3.3343	3.3343	2.3423	2.3423	1.0926	3.1495	2.4827	1.0951
C6	2.3834	2.3834	1.5686	1.5686	2.1319		3.3343	3.3343	2.3423	2.3423	3.1495	1.0926	1.0951	2.4827
H7	1.0806	2.1953	3.3293	2.3445	3.3343	3.3343		2.7343	4.3170	2.7029	3.4141	3.4141	4.3289	4.3289
H8	2.1953	1.0806	2.3445	3.3293	3.3343	3.3343	2.7343		2.7029	4.3170	3.4141	3.4141	4.3289	4.3289
H9	3.2703	2.2717	1.0897	3.1074	2.3423	2.3423	4.3170	2.7029		4.1440	2.9224	2.9224	2.7233	2.7233
H10	2.2717	3.2703	3.1074	1.0897	2.3423	2.3423	2.7029	4.3170	4.1440		2.9224	2.9224	2.7233	2.7233
H11	2.6483	2.6483	2.2879	2.2879	1.0926	3.1495	3.4141	3.4141	2.9224	2.9224		4.0930	3.5753	1.8032
H12	2.6483	2.6483	2.2879	2.2879	3.1495	1.0926	3.4141	3.4141	2.9224	2.9224	4.0930		1.8032	3.5753
H13	3.3920	3.3920	2.2415	2.2415	2.4827	1.0951	4.3289	4.3289	2.7233	2.7233	3.5753	1.8032		2.3287
H14	3.3920	3.3920	2.2415	2.2415	1.0951	2.4827	4.3289	4.3289	2.7233	2.7233	1.8032	3.5753	2.3287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.312	C1	C2	H8	130.294
C1	C4	C5	100.185	C1	C4	C6	100.185
C1	C4	H10	118.773	C2	C1	C4	103.312
C2	C1	H7	130.294	C2	C3	C5	100.185
C2	C3	C6	100.185	C2	C3	H9	118.773
C3	C2	H8	126.394	C3	C5	C4	81.377
C3	C5	H11	117.581	C3	C5	H14	113.375
C3	C6	C4	81.377	C3	C6	H12	117.581
C3	C6	H13	113.375	C4	C1	H7	126.394
C4	C5	H11	117.581	C4	C5	H14	113.375
C4	C6	H12	117.581	C4	C6	H13	113.375
C5	C3	C6	85.652	C5	C3	H9	122.601
C5	C4	C6	85.652	C5	C4	H10	122.601
C6	C3	H9	122.601	C6	C4	H10	122.601
H11	C5	H14	110.818	H12	C6	H13	110.818

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

using model chemistry: G4

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
1	C	-0.077
2	C	-0.077
3	C	-0.059
4	C	-0.059
5	C	-0.200
6	C	-0.200
7	H	0.096
8	H	0.096
9	H	0.058
10	H	0.058
11	H	0.091
12	H	0.091
13	H	0.090
14	H	0.090

<r²>	120.471
(<r²>)^1/2	10.976

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

using model chemistry: G4

States and conformations

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