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	hartrees
Energy at 0K	-233.414485
Energy at 298.15K	-233.423918
HF Energy	-233.414485
Nuclear repulsion energy	230.960539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3129	15.11
2	A₁	3117	3008	12.27
3	A₁	3109	3000	47.58
4	A₁	3040	2933	46.89
5	A₁	1624	1568	1.79
6	A₁	1514	1461	0.00
7	A₁	1274	1230	1.25
8	A₁	1144	1104	0.73
9	A₁	1061	1024	0.17
10	A₁	996	961	0.03
11	A₁	957	924	0.00
12	A₁	843	814	1.49
13	A₁	507	490	0.41
14	A₂	1223	1180	0.00
15	A₂	1110	1071	0.00
16	A₂	1068	1031	0.00
17	A₂	910	878	0.00
18	A₂	851	821	0.00
19	A₂	530	512	0.00
20	B₁	3104	2995	38.92
21	B₁	3031	2925	69.01
22	B₁	1480	1428	0.08
23	B₁	1238	1195	0.73
24	B₁	996	962	2.29
25	B₁	833	804	2.89
26	B₁	694	670	35.80
27	B₁	439	423	4.57
28	B₂	3214	3102	8.90
29	B₂	3114	3005	100.28
30	B₂	1336	1289	11.85
31	B₂	1254	1210	1.17
32	B₂	1228	1185	5.94
33	B₂	1107	1069	3.97
34	B₂	915	883	0.38
35	B₂	854	824	6.31
36	B₂	727	702	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	1.213
C2	0.000	-0.669	1.213
C3	0.000	-1.021	-0.280
C4	0.000	1.021	-0.280
C5	1.063	0.000	-0.808
C6	-1.063	0.000	-0.808
H7	0.000	1.368	2.038
H8	0.000	-1.368	2.038
H9	0.000	-2.071	-0.572
H10	0.000	2.071	-0.572
H11	2.044	0.000	-0.325
H12	-2.044	0.000	-0.325
H13	-1.158	0.000	-1.899
H14	1.158	0.000	-1.899

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3375	2.2546	1.5340	2.3794	2.3794	1.0815	2.1977	3.2702	2.2703	2.6447	2.6447	3.3880	3.3880
C2	1.3375		1.5340	2.2546	2.3794	2.3794	2.1977	1.0815	2.2703	3.2702	2.6447	2.6447	3.3880	3.3880
C3	2.2546	1.5340		2.0414	1.5653	1.5653	3.3286	2.3437	1.0904	3.1056	2.2854	2.2854	2.2377	2.2377
C4	1.5340	2.2546	2.0414		1.5653	1.5653	2.3437	3.3286	3.1056	1.0904	2.2854	2.2854	2.2377	2.2377
C5	2.3794	2.3794	1.5653	1.5653		2.1257	3.3317	3.3317	2.3398	2.3398	1.0935	3.1444	2.4752	1.0959
C6	2.3794	2.3794	1.5653	1.5653	2.1257		3.3317	3.3317	2.3398	2.3398	3.1444	1.0935	1.0959	2.4752
H7	1.0815	2.1977	3.3286	2.3437	3.3317	3.3317		2.7368	4.3177	2.7030	3.4114	3.4114	4.3265	4.3265
H8	2.1977	1.0815	2.3437	3.3286	3.3317	3.3317	2.7368		2.7030	4.3177	3.4114	3.4114	4.3265	4.3265
H9	3.2702	2.2703	1.0904	3.1056	2.3398	2.3398	4.3177	2.7030		4.1423	2.9205	2.9205	2.7192	2.7192
H10	2.2703	3.2702	3.1056	1.0904	2.3398	2.3398	2.7030	4.3177	4.1423		2.9205	2.9205	2.7192	2.7192
H11	2.6447	2.6447	2.2854	2.2854	1.0935	3.1444	3.4114	3.4114	2.9205	2.9205		4.0886	3.5687	1.8061
H12	2.6447	2.6447	2.2854	2.2854	3.1444	1.0935	3.4114	3.4114	2.9205	2.9205	4.0886		1.8061	3.5687
H13	3.3880	3.3880	2.2377	2.2377	2.4752	1.0959	4.3265	4.3265	2.7192	2.7192	3.5687	1.8061		2.3170
H14	3.3880	3.3880	2.2377	2.2377	1.0959	2.4752	4.3265	4.3265	2.7192	2.7192	1.8061	3.5687	2.3170

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.265	C1	C2	H8	130.310
C1	C4	C5	100.292	C1	C4	C6	100.292
C1	C4	H10	118.814	C2	C1	C4	103.265
C2	C1	H7	130.310	C2	C3	C5	100.292
C2	C3	C6	100.292	C2	C3	H9	118.814
C3	C2	H8	126.425	C3	C5	C4	81.395
C3	C5	H11	117.431	C3	C5	H14	113.281
C3	C6	C4	81.395	C3	C6	H12	117.431
C3	C6	H13	113.281	C4	C1	H7	126.425
C4	C5	H11	117.431	C4	C5	H14	113.281
C4	C6	H12	117.431	C4	C6	H13	113.281
C5	C3	C6	85.532	C5	C3	H9	122.533
C5	C4	C6	85.532	C5	C4	H10	122.533
C6	C3	H9	122.533	C6	C4	H10	122.533
H11	C5	H14	111.162	H12	C6	H13	111.162

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

using model chemistry: TPSSh/6-31G(2df,p)

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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