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	hartrees
Energy at 0K	-193.940593
Energy at 298.15K	-193.950063
Nuclear repulsion energy	176.515219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3042	35.11
2	A'	3332	3026	4.10
3	A'	3261	2961	76.39
4	A'	3248	2950	20.84
5	A'	3200	2906	72.07
6	A'	1614	1465	1.16
7	A'	1598	1451	2.10
8	A'	1476	1340	0.99
9	A'	1367	1241	0.84
10	A'	1300	1181	0.12
11	A'	1215	1103	0.44
12	A'	1104	1002	0.27
13	A'	1047	951	3.96
14	A'	1025	930	6.75
15	A'	974	884	0.12
16	A'	839	762	1.29
17	A'	835	758	9.90
18	A'	448	407	0.46
19	A"	3324	3018	26.90
20	A"	3239	2941	0.66
21	A"	3186	2893	63.73
22	A"	1580	1435	0.11
23	A"	1427	1296	4.05
24	A"	1363	1238	0.20
25	A"	1316	1195	0.05
26	A"	1218	1106	0.05
27	A"	1186	1077	1.23
28	A"	1152	1046	0.85
29	A"	1056	959	4.21
30	A"	1009	916	0.01
31	A"	848	770	18.50
32	A"	749	680	0.04
33	A"	288	262	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.759
C2	-0.246	-0.538	-0.759
C3	-0.246	0.991	0.779
C4	-0.246	0.991	-0.779
C5	0.942	-1.040	0.000
H6	-0.793	-1.175	1.442
H7	-0.793	-1.175	-1.442
H8	0.606	1.462	1.276
H9	0.606	1.462	-1.276
H10	-1.164	1.412	1.188
H11	-1.164	1.412	-1.188
H12	1.873	-0.480	0.000
H13	1.072	-2.116	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5183	1.5291	2.1689	1.4964	1.0822	2.3557	2.2345	2.9781	2.1980	2.9052	2.2509	2.1914
C2	1.5183		2.1689	1.5291	1.4964	2.3557	1.0822	2.9781	2.2345	2.9052	2.1980	2.2509	2.1914
C3	1.5291	2.1689		1.5583	2.4788	2.3300	3.1500	1.0927	2.2742	1.0900	2.2118	2.6939	3.4635
C4	2.1689	1.5291	1.5583		2.4788	3.1500	2.3300	2.2742	1.0927	2.2118	1.0900	2.6939	3.4635
C5	1.4964	1.4964	2.4788	2.4788		2.2599	2.2599	2.8295	2.8295	3.4443	3.4443	1.0865	1.0833
H6	1.0822	2.3557	2.3300	3.1500	2.2599		2.8837	2.9895	4.0371	2.6258	3.7079	3.1092	2.5383
H7	2.3557	1.0822	3.1500	2.3300	2.2599	2.8837		4.0371	2.9895	3.7079	2.6258	3.1092	2.5383
H8	2.2345	2.9781	1.0927	2.2742	2.8295	2.9895	4.0371		2.5528	1.7723	3.0346	2.6468	3.8276
H9	2.9781	2.2345	2.2742	1.0927	2.8295	4.0371	2.9895	2.5528		3.0346	1.7723	2.6468	3.8276
H10	2.1980	2.9052	1.0900	2.2118	3.4443	2.6258	3.7079	1.7723	3.0346		2.3768	3.7699	4.3428
H11	2.9052	2.1980	2.2118	1.0900	3.4443	3.7079	2.6258	3.0346	1.7723	2.3768		3.7699	4.3428
H12	2.2509	2.2509	2.6939	2.6939	1.0865	3.1092	3.1092	2.6468	2.6468	3.7699	3.7699		1.8217
H13	2.1914	2.1914	3.4635	3.4635	1.0833	2.5383	2.5383	3.8276	3.8276	4.3428	4.3428	1.8217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.748	C1	C2	C5	59.515
C1	C2	H7	129.113	C1	C3	C4	89.252
C1	C3	H8	115.923	C1	C3	H10	113.046
C1	C5	C2	60.971	C1	C5	H12	120.428
C1	C5	H13	115.371	C2	C1	C3	90.748
C2	C1	C5	59.515	C2	C1	H6	129.113
C2	C4	C3	89.252	C2	C4	H9	115.923
C2	C4	H11	113.046	C2	C5	H12	120.428
C2	C5	H13	115.371	C3	C1	C5	110.022
C3	C1	H6	125.453	C3	C4	H9	117.069
C3	C4	H11	112.054	C4	C2	C5	110.022
C4	C2	H7	125.453	C4	C3	H8	117.069
C4	C3	H10	112.054	C5	C1	H6	121.599
C5	C2	H7	121.599	H8	C3	H10	108.581
H9	C4	H11	108.581	H12	C5	H13	114.190

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)

using model chemistry: HF/cc-pVDZ

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	-0.144	-0.021
2	C	-0.144	-0.021
3	C	0.024	-0.005
4	C	0.024	-0.364
5	C	0.027	-0.005
6	H	0.010	0.049
7	H	0.010	0.049
8	H	0.026	0.011
9	H	0.026	0.013
10	H	0.034	0.141
11	H	0.034	0.126
12	H	0.030	0.013
13	H	0.042	0.011

	x	y	z	Total
	-0.253	-0.078	0.000	0.265
CHELPG
AIM
ESP

	x	y	z
x	6.862	-0.414	0.000
y	-0.414	7.535	0.000
z	0.000	0.000	7.115

<r²>	97.976
(<r²>)^1/2	9.898

All results from a given calculation for C5H8 (Bicyclo[2.1.0]pentane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)