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	hartrees
Energy at 0K	-233.283073
Energy at 298.15K	-233.292410
HF Energy	-233.283073
Nuclear repulsion energy	230.317149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3142	12.85
2	A₁	3072	3028	16.17
3	A₁	3067	3023	48.23
4	A₁	2999	2956	49.76
5	A₁	1573	1551	3.51
6	A₁	1487	1465	0.02
7	A₁	1236	1218	2.77
8	A₁	1116	1100	1.65
9	A₁	1045	1029	0.02
10	A₁	969	955	0.04
11	A₁	922	909	0.00
12	A₁	838	826	2.00
13	A₁	522	514	0.39
14	A₂	1198	1180	0.00
15	A₂	1076	1061	0.00
16	A₂	1042	1027	0.00
17	A₂	877	864	0.00
18	A₂	811	800	0.00
19	A₂	526	519	0.00
20	B₁	3061	3017	37.94
21	B₁	2988	2945	78.13
22	B₁	1453	1432	1.37
23	B₁	1195	1178	2.25
24	B₁	985	971	2.17
25	B₁	796	785	5.16
26	B₁	661	652	45.70
27	B₁	437	431	10.99
28	B₂	3163	3117	8.61
29	B₂	3070	3026	102.74
30	B₂	1297	1278	16.19
31	B₂	1228	1210	0.23
32	B₂	1187	1170	11.23
33	B₂	1084	1068	4.08
34	B₂	891	878	0.33
35	B₂	825	813	7.72
36	B₂	719	708	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	1.217
C2	0.000	-0.671	1.217
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	1.370	2.044
H8	0.000	-1.370	2.044
H9	0.000	-2.076	-0.572
H10	0.000	2.076	-0.572
H11	2.048	0.000	-0.325
H12	-2.048	0.000	-0.325
H13	-1.163	0.000	-1.903
H14	1.163	0.000	-1.903

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3421	2.2612	1.5377	2.3871	2.3871	1.0837	2.2029	3.2782	2.2747	2.6498	2.6498	3.3961	3.3961
C2	1.3421		1.5377	2.2612	2.3871	2.3871	2.2029	1.0837	2.2747	3.2782	2.6498	2.6498	3.3961	3.3961
C3	2.2612	1.5377		2.0482	1.5713	1.5713	3.3371	2.3500	1.0919	3.1139	2.2902	2.2902	2.2437	2.2437
C4	1.5377	2.2612	2.0482		1.5713	1.5713	2.3500	3.3371	3.1139	1.0919	2.2902	2.2902	2.2437	2.2437
C5	2.3871	2.3871	1.5713	1.5713		2.1341	3.3418	3.3418	2.3464	2.3464	1.0945	3.1526	2.4829	1.0965
C6	2.3871	2.3871	1.5713	1.5713	2.1341		3.3418	3.3418	2.3464	2.3464	3.1526	1.0945	1.0965	2.4829
H7	1.0837	2.2029	3.3371	2.3500	3.3418	3.3418		2.7408	4.3273	2.7101	3.4186	3.4186	4.3371	4.3371
H8	2.2029	1.0837	2.3500	3.3371	3.3418	3.3418	2.7408		2.7101	4.3273	3.4186	3.4186	4.3371	4.3371
H9	3.2782	2.2747	1.0919	3.1139	2.3464	2.3464	4.3273	2.7101		4.1522	2.9267	2.9267	2.7263	2.7263
H10	2.2747	3.2782	3.1139	1.0919	2.3464	2.3464	2.7101	4.3273	4.1522		2.9267	2.9267	2.7263	2.7263
H11	2.6498	2.6498	2.2902	2.2902	1.0945	3.1526	3.4186	3.4186	2.9267	2.9267		4.0959	3.5773	1.8092
H12	2.6498	2.6498	2.2902	2.2902	3.1526	1.0945	3.4186	3.4186	2.9267	2.9267	4.0959		1.8092	3.5773
H13	3.3961	3.3961	2.2437	2.2437	2.4829	1.0965	4.3371	4.3371	2.7263	2.7263	3.5773	1.8092		2.3253
H14	3.3961	3.3961	2.2437	2.2437	1.0965	2.4829	4.3371	4.3371	2.7263	2.7263	1.8092	3.5773	2.3253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.274	C1	C2	H8	130.193
C1	C4	C5	100.313	C1	C4	C6	100.313
C1	C4	H10	118.798	C2	C1	C4	103.274
C2	C1	H7	130.193	C2	C3	C5	100.313
C2	C3	C6	100.313	C2	C3	H9	118.798
C3	C2	H8	126.533	C3	C5	C4	81.348
C3	C5	H11	117.314	C3	C5	H14	113.303
C3	C6	C4	81.348	C3	C6	H12	117.314
C3	C6	H13	113.303	C4	C1	H7	126.533
C4	C5	H11	117.314	C4	C5	H14	113.303
C4	C6	H12	117.314	C4	C6	H13	113.303
C5	C3	C6	85.548	C5	C3	H9	122.520
C5	C4	C6	85.548	C5	C4	H10	122.520
C6	C3	H9	122.520	C6	C4	H10	122.520
H11	C5	H14	111.329	H12	C6	H13	111.329

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

using model chemistry: B97D3/TZVP

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	-0.208
2	C	-0.208
3	C	0.207
4	C	0.207
5	C	-0.446
6	C	-0.446
7	H	0.087
8	H	0.087
9	H	0.133
10	H	0.133
11	H	0.117
12	H	0.117
13	H	0.111
14	H	0.111

<r²>	121.241
(<r²>)^1/2	11.011

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

using model chemistry: B97D3/TZVP

States and conformations

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