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	hartrees
Energy at 0K	-231.775079
Energy at 298.15K	-231.784942
HF Energy	-231.775079
Nuclear repulsion energy	232.183033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3427	3079	15.58
2	A₁	3298	2963	10.95
3	A₁	3292	2958	57.20
4	A₁	3233	2905	55.73
5	A₁	1789	1608	1.49
6	A₁	1670	1501	0.02
7	A₁	1416	1272	0.45
8	A₁	1241	1115	0.67
9	A₁	1170	1051	0.21
10	A₁	1076	966	0.17
11	A₁	1022	918	0.40
12	A₁	923	829	1.52
13	A₁	579	520	0.30
14	A₂	1360	1222	0.00
15	A₂	1241	1115	0.00
16	A₂	1166	1048	0.00
17	A₂	1044	938	0.00
18	A₂	915	822	0.00
19	A₂	580	521	0.00
20	B₁	3286	2952	54.93
21	B₁	3220	2894	62.11
22	B₁	1636	1470	0.00
23	B₁	1369	1230	0.11
24	B₁	1104	992	3.43
25	B₁	897	806	8.77
26	B₁	780	701	45.04
27	B₁	499	448	7.36
28	B₂	3399	3054	8.89
29	B₂	3294	2959	111.09
30	B₂	1473	1323	14.83
31	B₂	1387	1246	1.75
32	B₂	1376	1236	5.89
33	B₂	1212	1089	4.98
34	B₂	989	888	0.08
35	B₂	910	818	7.38
36	B₂	791	711	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.661	1.212
C2	0.000	-0.661	1.212
C3	0.000	-1.015	-0.280
C4	0.000	1.015	-0.280
C5	1.058	0.000	-0.806
C6	-1.058	0.000	-0.806
H7	0.000	1.350	2.034
H8	0.000	-1.350	2.034
H9	0.000	-2.058	-0.567
H10	0.000	2.058	-0.567
H11	2.032	0.000	-0.333
H12	-2.032	0.000	-0.333
H13	-1.157	0.000	-1.887
H14	1.157	0.000	-1.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3215	2.2440	1.5337	2.3717	2.3717	1.0728	2.1725	3.2490	2.2621	2.6370	2.6370	3.3727	3.3727
C2	1.3215		1.5337	2.2440	2.3717	2.3717	2.1725	1.0728	2.2621	3.2490	2.6370	2.6370	3.3727	3.3727
C3	2.2440	1.5337		2.0306	1.5573	1.5573	3.3092	2.3382	1.0815	3.0867	2.2724	2.2724	2.2246	2.2246
C4	1.5337	2.2440	2.0306		1.5573	1.5573	2.3382	3.3092	3.0867	1.0815	2.2724	2.2724	2.2246	2.2246
C5	2.3717	2.3717	1.5573	1.5573		2.1154	3.3171	3.3171	2.3262	2.3262	1.0831	3.1259	2.4642	1.0856
C6	2.3717	2.3717	1.5573	1.5573	2.1154		3.3171	3.3171	2.3262	2.3262	3.1259	1.0831	1.0856	2.4642
H7	1.0728	2.1725	3.3092	2.3382	3.3171	3.3171		2.7005	4.2872	2.6954	3.3994	3.3994	4.3047	4.3047
H8	2.1725	1.0728	2.3382	3.3092	3.3171	3.3171	2.7005		2.6954	4.2872	3.3994	3.3994	4.3047	4.3047
H9	3.2490	2.2621	1.0815	3.0867	2.3262	2.3262	4.2872	2.6954		4.1161	2.9018	2.9018	2.7046	2.7046
H10	2.2621	3.2490	3.0867	1.0815	2.3262	2.3262	2.6954	4.2872	4.1161		2.9018	2.9018	2.7046	2.7046
H11	2.6370	2.6370	2.2724	2.2724	1.0831	3.1259	3.3994	3.3994	2.9018	2.9018		4.0647	3.5473	1.7832
H12	2.6370	2.6370	2.2724	2.2724	3.1259	1.0831	3.3994	3.3994	2.9018	2.9018	4.0647		1.7832	3.5473
H13	3.3727	3.3727	2.2246	2.2246	2.4642	1.0856	4.3047	4.3047	2.7046	2.7046	3.5473	1.7832		2.3135
H14	3.3727	3.3727	2.2246	2.2246	1.0856	2.4642	4.3047	4.3047	2.7046	2.7046	1.7832	3.5473	2.3135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.366	C1	C2	H8	129.994
C1	C4	C5	100.219	C1	C4	C6	100.219
C1	C4	H10	118.742	C2	C1	C4	103.366
C2	C1	H7	129.994	C2	C3	C5	100.219
C2	C3	C6	100.219	C2	C3	H9	118.742
C3	C2	H8	126.640	C3	C5	C4	81.375
C3	C5	H11	117.650	C3	C5	H14	113.442
C3	C6	C4	81.375	C3	C6	H12	117.650
C3	C6	H13	113.442	C4	C1	H7	126.640
C4	C5	H11	117.650	C4	C5	H14	113.442
C4	C6	H12	117.650	C4	C6	H13	113.442
C5	C3	C6	85.555	C5	C3	H9	122.627
C5	C4	C6	85.555	C5	C4	H10	122.627
C6	C3	H9	122.627	C6	C4	H10	122.627
H11	C5	H14	110.622	H12	C6	H13	110.622

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

using model chemistry: HF/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	-0.179
2	C	-0.179
3	C	-0.228
4	C	-0.228
5	C	-0.289
6	C	-0.289
7	H	0.196
8	H	0.196
9	H	0.174
10	H	0.174
11	H	0.167
12	H	0.167
13	H	0.160
14	H	0.160

	x	z	Total
	0.000	-0.110	0.110
CHELPG	0.000	-0.092	0.092
AIM	0.000	0.109	0.109
ESP	0.008	-0.114	0.114

	x	y	z
x	6.840	0.000	0.000
y	0.000	8.520	0.002
z	0.000	0.002	8.266

<r²>	119.540
(<r²>)^1/2	10.933

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

using model chemistry: HF/6-31G*

States and conformations

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