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	hartrees
Energy at 0K	-233.297231
Energy at 298.15K	-233.306706
Nuclear repulsion energy	231.229736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3129	11.44
2	A₁	3140	3009	28.25
3	A₁	3139	3009	22.90
4	A₁	3067	2939	41.57
5	A₁	1646	1578	1.15
6	A₁	1520	1457	0.14
7	A₁	1284	1231	1.91
8	A₁	1148	1100	1.27
9	A₁	1068	1024	0.13
10	A₁	1005	964	0.02
11	A₁	966	926	0.01
12	A₁	855	820	1.37
13	A₁	528	506	0.49
14	A₂	1231	1180	0.00
15	A₂	1121	1075	0.00
16	A₂	1071	1027	0.00
17	A₂	910	872	0.00
18	A₂	860	825	0.00
19	A₂	538	515	0.00
20	B₁	3135	3004	34.82
21	B₁	3058	2931	58.79
22	B₁	1486	1424	0.47
23	B₁	1245	1193	1.52
24	B₁	1009	967	2.84
25	B₁	840	805	3.26
26	B₁	689	660	40.28
27	B₁	450	432	6.58
28	B₂	3238	3103	5.75
29	B₂	3137	3007	85.66
30	B₂	1342	1286	13.83
31	B₂	1261	1208	0.99
32	B₂	1238	1186	8.87
33	B₂	1112	1066	3.86
34	B₂	924	886	0.21
35	B₂	861	825	7.18
36	B₂	736	706	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	1.212
C2	0.000	-0.669	1.212
C3	0.000	-1.018	-0.280
C4	0.000	1.018	-0.280
C5	1.061	0.000	-0.806
C6	-1.061	0.000	-0.806
H7	0.000	1.368	2.040
H8	0.000	-1.368	2.040
H9	0.000	-2.070	-0.574
H10	0.000	2.070	-0.574
H11	2.043	0.000	-0.324
H12	-2.043	0.000	-0.324
H13	-1.160	0.000	-1.898
H14	1.160	0.000	-1.898

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3383	2.2524	1.5323	2.3759	2.3759	1.0831	2.1985	3.2697	2.2696	2.6420	2.6420	3.3857	3.3857
C2	1.3383		1.5323	2.2524	2.3759	2.3759	2.1985	1.0831	2.2696	3.2697	2.6420	2.6420	3.3857	3.3857
C3	2.2524	1.5323		2.0363	1.5617	1.5617	3.3277	2.3461	1.0918	3.1018	2.2832	2.2832	2.2357	2.2357
C4	1.5323	2.2524	2.0363		1.5617	1.5617	2.3461	3.3277	3.1018	1.0918	2.2832	2.2832	2.2357	2.2357
C5	2.3759	2.3759	1.5617	1.5617		2.1220	3.3307	3.3307	2.3373	2.3373	1.0941	3.1414	2.4747	1.0964
C6	2.3759	2.3759	1.5617	1.5617	2.1220		3.3307	3.3307	2.3373	2.3373	3.1414	1.0941	1.0964	2.4747
H7	1.0831	2.1985	3.3277	2.3461	3.3307	3.3307		2.7350	4.3181	2.7065	3.4103	3.4103	4.3266	4.3266
H8	2.1985	1.0831	2.3461	3.3277	3.3307	3.3307	2.7350		2.7065	4.3181	3.4103	3.4103	4.3266	4.3266
H9	3.2697	2.2696	1.0918	3.1018	2.3373	2.3373	4.3181	2.7065		4.1393	2.9190	2.9190	2.7167	2.7167
H10	2.2696	3.2697	3.1018	1.0918	2.3373	2.3373	2.7065	4.3181	4.1393		2.9190	2.9190	2.7167	2.7167
H11	2.6420	2.6420	2.2832	2.2832	1.0941	3.1414	3.4103	3.4103	2.9190	2.9190		4.0863	3.5689	1.8051
H12	2.6420	2.6420	2.2832	2.2832	3.1414	1.0941	3.4103	3.4103	2.9190	2.9190	4.0863		1.8051	3.5689
H13	3.3857	3.3857	2.2357	2.2357	2.4747	1.0964	4.3266	4.3266	2.7167	2.7167	3.5689	1.8051		2.3195
H14	3.3857	3.3857	2.2357	2.2357	1.0964	2.4747	4.3266	4.3266	2.7167	2.7167	1.8051	3.5689	2.3195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.166	C1	C2	H8	130.151
C1	C4	C5	100.326	C1	C4	C6	100.326
C1	C4	H10	118.784	C2	C1	C4	103.166
C2	C1	H7	130.151	C2	C3	C5	100.326
C2	C3	C6	100.326	C2	C3	H9	118.784
C3	C2	H8	126.683	C3	C5	C4	81.382
C3	C5	H11	117.484	C3	C5	H14	113.355
C3	C6	C4	81.382	C3	C6	H12	117.484
C3	C6	H13	113.355	C4	C1	H7	126.683
C4	C5	H11	117.484	C4	C5	H14	113.355
C4	C6	H12	117.484	C4	C6	H13	113.355
C5	C3	C6	85.597	C5	C3	H9	122.499
C5	C4	C6	85.597	C5	C4	H10	122.499
C6	C3	H9	122.499	C6	C4	H10	122.499
H11	C5	H14	110.985	H12	C6	H13	110.985

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

using model chemistry: B3PW91/6-31G**

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
1	C	-0.086
2	C	-0.086
3	C	-0.168
4	C	-0.168
5	C	-0.202
6	C	-0.202
7	H	0.116
8	H	0.116
9	H	0.101
10	H	0.101
11	H	0.122
12	H	0.122
13	H	0.117
14	H	0.117

<r²>	119.849
(<r²>)^1/2	10.948

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

using model chemistry: B3PW91/6-31G**

States and conformations

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