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	hartrees
Energy at 0K	-233.285872
Energy at 298.15K	-233.295335
Nuclear repulsion energy	231.194360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3125	12.91
2	A₁	3143	3006	9.05
3	A₁	3140	3004	42.90
4	A₁	3071	2938	44.55
5	A₁	1649	1577	1.08
6	A₁	1536	1469	0.10
7	A₁	1290	1234	1.89
8	A₁	1152	1102	1.33
9	A₁	1074	1027	0.14
10	A₁	1008	965	0.03
11	A₁	968	926	0.00
12	A₁	857	819	1.35
13	A₁	530	507	0.48
14	A₂	1236	1182	0.00
15	A₂	1124	1075	0.00
16	A₂	1075	1028	0.00
17	A₂	905	866	0.00
18	A₂	862	825	0.00
19	A₂	538	515	0.00
20	B₁	3135	2999	38.47
21	B₁	3061	2929	57.53
22	B₁	1502	1437	0.39
23	B₁	1248	1193	1.64
24	B₁	1016	972	2.78
25	B₁	842	805	3.46
26	B₁	687	658	41.16
27	B₁	451	432	7.24
28	B₂	3240	3100	7.35
29	B₂	3140	3004	89.44
30	B₂	1349	1290	14.14
31	B₂	1266	1211	1.03
32	B₂	1243	1189	9.26
33	B₂	1116	1068	3.82
34	B₂	927	887	0.17
35	B₂	863	825	7.29
36	B₂	737	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	1.369	2.040
H8	0.000	-1.369	2.040
H9	0.000	-2.070	-0.574
H10	0.000	2.070	-0.574
H11	2.044	0.000	-0.323
H12	-2.044	0.000	-0.323
H13	-1.161	0.000	-1.899
H14	1.161	0.000	-1.899

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3384	2.2524	1.5323	2.3759	2.3759	1.0839	2.1998	3.2705	2.2703	2.6426	2.6426	3.3869	3.3869
C2	1.3384		1.5323	2.2524	2.3759	2.3759	2.1998	1.0839	2.2703	3.2705	2.6426	2.6426	3.3869	3.3869
C3	2.2524	1.5323		2.0362	1.5616	1.5616	3.3286	2.3461	1.0926	3.1024	2.2840	2.2840	2.2368	2.2368
C4	1.5323	2.2524	2.0362		1.5616	1.5616	2.3461	3.3286	3.1024	1.0926	2.2840	2.2840	2.2368	2.2368
C5	2.3759	2.3759	1.5616	1.5616		2.1220	3.3312	3.3312	2.3378	2.3378	1.0951	3.1424	2.4758	1.0974
C6	2.3759	2.3759	1.5616	1.5616	2.1220		3.3312	3.3312	2.3378	2.3378	3.1424	1.0951	1.0974	2.4758
H7	1.0839	2.1998	3.3286	2.3461	3.3312	3.3312		2.7380	4.3200	2.7065	3.4112	3.4112	4.3280	4.3280
H8	2.1998	1.0839	2.3461	3.3286	3.3312	3.3312	2.7380		2.7065	4.3200	3.4112	3.4112	4.3280	4.3280
H9	3.2705	2.2703	1.0926	3.1024	2.3378	2.3378	4.3200	2.7065		4.1405	2.9202	2.9202	2.7178	2.7178
H10	2.2703	3.2705	3.1024	1.0926	2.3378	2.3378	2.7065	4.3200	4.1405		2.9202	2.9202	2.7178	2.7178
H11	2.6426	2.6426	2.2840	2.2840	1.0951	3.1424	3.4112	3.4112	2.9202	2.9202		4.0882	3.5709	1.8062
H12	2.6426	2.6426	2.2840	2.2840	3.1424	1.0951	3.4112	3.4112	2.9202	2.9202	4.0882		1.8062	3.5709
H13	3.3869	3.3869	2.2368	2.2368	2.4758	1.0974	4.3280	4.3280	2.7178	2.7178	3.5709	1.8062		2.3210
H14	3.3869	3.3869	2.2368	2.2368	1.0974	2.4758	4.3280	4.3280	2.7178	2.7178	1.8062	3.5709	2.3210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.162	C1	C2	H8	130.215
C1	C4	C5	100.334	C1	C4	C6	100.334
C1	C4	H10	118.795	C2	C1	C4	103.162
C2	C1	H7	130.215	C2	C3	C5	100.334
C2	C3	C6	100.334	C2	C3	H9	118.795
C3	C2	H8	126.623	C3	C5	C4	81.377
C3	C5	H11	117.489	C3	C5	H14	113.385
C3	C6	C4	81.377	C3	C6	H12	117.489
C3	C6	H13	113.385	C4	C1	H7	126.623
C4	C5	H11	117.489	C4	C5	H14	113.385
C4	C6	H12	117.489	C4	C6	H13	113.385
C5	C3	C6	85.597	C5	C3	H9	122.486
C5	C4	C6	85.597	C5	C4	H10	122.486
C6	C3	H9	122.486	C6	C4	H10	122.486
H11	C5	H14	110.939	H12	C6	H13	110.939

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	ESP
1	C	-0.131	-0.248
2	C	-0.131	-0.248
3	C	-0.195	0.214
4	C	-0.195	0.214
5	C	-0.298	-0.391
6	C	-0.298	-0.402
7	H	0.159	0.152
8	H	0.159	0.152
9	H	0.145	0.027
10	H	0.145	0.027
11	H	0.163	0.127
12	H	0.163	0.130
13	H	0.157	0.123
14	H	0.157	0.120

	x	y	z	Total
	0.000	0.000	-0.165	0.165
CHELPG
AIM
ESP	0.005	0.000	-0.174	0.174

<r²>	119.873
(<r²>)^1/2	10.949

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)