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	hartrees
Energy at 0K	-230.786907
Energy at 298.15K	-230.796303
Nuclear repulsion energy	230.198504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3209	3151	3.28
2	A₁	3115	3059	3.01
3	A₁	3100	3044	17.81
4	A₁	3010	2956	27.27
5	A₁	1592	1564	0.02
6	A₁	1468	1442	2.66
7	A₁	1235	1213	8.59
8	A₁	1125	1105	2.60
9	A₁	1041	1022	0.01
10	A₁	992	974	0.77
11	A₁	952	935	0.08
12	A₁	865	849	0.76
13	A₁	511	501	0.81
14	A₂	1210	1188	0.00
15	A₂	1081	1062	0.00
16	A₂	1058	1039	0.00
17	A₂	910	893	0.00
18	A₂	849	834	0.00
19	A₂	534	524	0.00
20	B₁	3096	3040	17.76
21	B₁	3001	2947	25.95
22	B₁	1438	1412	6.34
23	B₁	1198	1176	6.92
24	B₁	974	957	5.66
25	B₁	825	811	3.83
26	B₁	688	676	55.70
27	B₁	455	447	10.59
28	B₂	3179	3121	0.69
29	B₂	3111	3055	36.14
30	B₂	1293	1270	24.94
31	B₂	1243	1221	0.04
32	B₂	1183	1162	16.39
33	B₂	1100	1080	3.38
34	B₂	909	892	0.02
35	B₂	840	825	8.83
36	B₂	737	724	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	1.209
C2	0.000	-0.671	1.209
C3	0.000	-1.030	-0.285
C4	0.000	1.030	-0.285
C5	1.071	0.000	-0.803
C6	-1.071	0.000	-0.803
H7	0.000	1.371	2.043
H8	0.000	-1.371	2.043
H9	0.000	-2.084	-0.582
H10	0.000	2.084	-0.582
H11	2.044	0.000	-0.287
H12	-2.044	0.000	-0.287
H13	-1.166	0.000	-1.903
H14	1.166	0.000	-1.903

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3423	2.2636	1.5361	2.3756	2.3756	1.0889	2.2057	3.2860	2.2809	2.6200	2.6200	3.3908	3.3908
C2	1.3423		1.5361	2.2636	2.3756	2.3756	2.2057	1.0889	2.2809	3.2860	2.6200	2.6200	3.3908	3.3908
C3	2.2636	1.5361		2.0592	1.5733	1.5733	3.3439	2.3531	1.0956	3.1280	2.2884	2.2884	2.2451	2.2451
C4	1.5361	2.2636	2.0592		1.5733	1.5733	2.3531	3.3439	3.1280	1.0956	2.2884	2.2884	2.2451	2.2451
C5	2.3756	2.3756	1.5733	1.5733		2.1420	3.3355	3.3355	2.3537	2.3537	1.1010	3.1571	2.4936	1.1050
C6	2.3756	2.3756	1.5733	1.5733	2.1420		3.3355	3.3355	2.3537	2.3537	3.1571	1.1010	1.1050	2.4936
H7	1.0889	2.2057	3.3439	2.3531	3.3355	3.3355		2.7413	4.3389	2.7202	3.3890	3.3890	4.3378	4.3378
H8	2.2057	1.0889	2.3531	3.3439	3.3355	3.3355	2.7413		2.7202	4.3389	3.3890	3.3890	4.3378	4.3378
H9	3.2860	2.2809	1.0956	3.1280	2.3537	2.3537	4.3389	2.7202		4.1685	2.9339	2.9339	2.7299	2.7299
H10	2.2809	3.2860	3.1280	1.0956	2.3537	2.3537	2.7202	4.3389	4.1685		2.9339	2.9339	2.7299	2.7299
H11	2.6200	2.6200	2.2884	2.2884	1.1010	3.1571	3.3890	3.3890	2.9339	2.9339		4.0873	3.5942	1.8393
H12	2.6200	2.6200	2.2884	2.2884	3.1571	1.1010	3.3890	3.3890	2.9339	2.9339	4.0873		1.8393	3.5942
H13	3.3908	3.3908	2.2451	2.2451	2.4936	1.1050	4.3378	4.3378	2.7299	2.7299	3.5942	1.8393		2.3330
H14	3.3908	3.3908	2.2451	2.2451	1.1050	2.4936	4.3378	4.3378	2.7299	2.7299	1.8393	3.5942	2.3330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.494	C1	C2	H8	129.972
C1	C4	C5	99.631	C1	C4	C6	99.631
C1	C4	H10	119.206	C2	C1	C4	103.494
C2	C1	H7	129.972	C2	C3	C5	99.631
C2	C3	C6	99.631	C2	C3	H9	119.206
C3	C2	H8	126.534	C3	C5	C4	81.754
C3	C5	H11	116.567	C3	C5	H14	112.749
C3	C6	C4	81.754	C3	C6	H12	116.567
C3	C6	H13	112.749	C4	C1	H7	126.534
C4	C5	H11	116.567	C4	C5	H14	112.749
C4	C6	H12	116.567	C4	C6	H13	112.749
C5	C3	C6	85.803	C5	C3	H9	122.742
C5	C4	C6	85.803	C5	C4	H10	122.742
C6	C3	H9	122.742	C6	C4	H10	122.742
H11	C5	H14	112.978	H12	C6	H13	112.978

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.119
2	C	-0.119
3	C	-0.387
4	C	-0.387
5	C	-0.287
6	C	-0.287
7	H	0.195
8	H	0.195
9	H	0.180
10	H	0.180
11	H	0.213
12	H	0.213
13	H	0.206
14	H	0.206

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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