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	hartrees
Energy at 0K	-230.490975
Energy at 298.15K	-230.500857
Nuclear repulsion energy	230.498639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3441	3105	10.01
2	A₁	3336	3011	8.14
3	A₁	3313	2990	31.52
4	A₁	3241	2926	39.05
5	A₁	1760	1589	0.91
6	A₁	1657	1495	0.37
7	A₁	1390	1255	3.07
8	A₁	1237	1117	0.96
9	A₁	1161	1048	0.03
10	A₁	1070	965	0.26
11	A₁	992	895	0.79
12	A₁	919	829	0.88
13	A₁	568	513	0.61
14	A₂	1370	1237	0.00
15	A₂	1237	1116	0.00
16	A₂	1180	1065	0.00
17	A₂	1115	1006	0.00
18	A₂	890	803	0.00
19	A₂	584	527	0.00
20	B₁	3307	2985	31.31
21	B₁	3231	2916	43.05
22	B₁	1627	1469	0.76
23	B₁	1344	1213	0.71
24	B₁	1085	979	8.20
25	B₁	885	799	36.86
26	B₁	820	740	38.13
27	B₁	517	467	8.31
28	B₂	3408	3076	3.69
29	B₂	3330	3006	63.65
30	B₂	1451	1309	21.30
31	B₂	1399	1263	0.68
32	B₂	1349	1218	8.54
33	B₂	1226	1107	3.85
34	B₂	978	883	0.01
35	B₂	874	789	8.06
36	B₂	786	710	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.661	1.216
C2	0.000	-0.661	1.216
C3	0.000	-1.033	-0.285
C4	0.000	1.033	-0.285
C5	1.075	0.000	-0.809
C6	-1.075	0.000	-0.809
H7	0.000	1.343	2.037
H8	0.000	-1.343	2.037
H9	0.000	-2.070	-0.566
H10	0.000	2.070	-0.566
H11	2.034	0.000	-0.315
H12	-2.034	0.000	-0.315
H13	-1.174	0.000	-1.887
H14	1.174	0.000	-1.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3227	2.2636	1.5466	2.3867	2.3867	1.0674	2.1663	3.2610	2.2713	2.6306	2.6306	3.3834	3.3834
C2	1.3227		1.5466	2.2636	2.3867	2.3867	2.1663	1.0674	2.2713	3.2610	2.6306	2.6306	3.3834	3.3834
C3	2.2636	1.5466		2.0651	1.5801	1.5801	3.3225	2.3433	1.0745	3.1151	2.2814	2.2814	2.2385	2.2385
C4	1.5466	2.2636	2.0651		1.5801	1.5801	2.3433	3.3225	3.1151	1.0745	2.2814	2.2814	2.2385	2.2385
C5	2.3867	2.3867	1.5801	1.5801		2.1500	3.3263	3.3263	2.3451	2.3451	1.0791	3.1482	2.4937	1.0825
C6	2.3867	2.3867	1.5801	1.5801	2.1500		3.3263	3.3263	2.3451	2.3451	3.1482	1.0791	1.0825	2.4937
H7	1.0674	2.1663	3.3225	2.3433	3.3263	3.3263		2.6865	4.2924	2.7025	3.3877	3.3877	4.3112	4.3112
H8	2.1663	1.0674	2.3433	3.3225	3.3263	3.3263	2.6865		2.7025	4.2924	3.3877	3.3877	4.3112	4.3112
H9	3.2610	2.2713	1.0745	3.1151	2.3451	2.3451	4.2924	2.7025		4.1397	2.9129	2.9129	2.7219	2.7219
H10	2.2713	3.2610	3.1151	1.0745	2.3451	2.3451	2.7025	4.2924	4.1397		2.9129	2.9129	2.7219	2.7219
H11	2.6306	2.6306	2.2814	2.2814	1.0791	3.1482	3.3877	3.3877	2.9129	2.9129		4.0684	3.5725	1.7925
H12	2.6306	2.6306	2.2814	2.2814	3.1482	1.0791	3.3877	3.3877	2.9129	2.9129	4.0684		1.7925	3.5725
H13	3.3834	3.3834	2.2385	2.2385	2.4937	1.0825	4.3112	4.3112	2.7219	2.7219	3.5725	1.7925		2.3473
H14	3.3834	3.3834	2.2385	2.2385	1.0825	2.4937	4.3112	4.3112	2.7219	2.7219	1.7925	3.5725	2.3473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.887	C1	C2	H8	129.704
C1	C4	C5	99.510	C1	C4	C6	99.510
C1	C4	H10	119.012	C2	C1	C4	103.887
C2	C1	H7	129.704	C2	C3	C5	99.510
C2	C3	C6	99.510	C2	C3	H9	119.012
C3	C2	H8	126.410	C3	C5	C4	81.612
C3	C5	H11	116.921	C3	C5	H14	113.102
C3	C6	C4	81.612	C3	C6	H12	116.921
C3	C6	H13	113.102	C4	C1	H7	126.410
C4	C5	H11	116.921	C4	C5	H14	113.102
C4	C6	H12	116.921	C4	C6	H13	113.102
C5	C3	C6	85.742	C5	C3	H9	122.977
C5	C4	C6	85.742	C5	C4	H10	122.977
C6	C3	H9	122.977	C6	C4	H10	122.977
H11	C5	H14	112.038	H12	C6	H13	112.038

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

using model chemistry: HF/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	CHELPG
1	C	-0.164	-0.240
2	C	-0.164	-0.240
3	C	-0.421	0.210
4	C	-0.421	0.210
5	C	-0.259	-0.350
6	C	-0.259	-0.350
7	H	0.231	0.148
8	H	0.231	0.148
9	H	0.197	0.019
10	H	0.197	0.019
11	H	0.211	0.105
12	H	0.211	0.105
13	H	0.204	0.109
14	H	0.204	0.109

<r²>	121.106
(<r²>)^1/2	11.005

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

using model chemistry: HF/3-21G*

States and conformations

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