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	hartrees
Energy at 0K	-195.009315
Energy at 298.15K	-195.018333
HF Energy	-195.009315
Nuclear repulsion energy	175.099206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3143	3091	24.27
2	A'	3122	3070	11.86
3	A'	3060	3010	47.44
4	A'	3043	2993	22.99
5	A'	2992	2942	62.72
6	A'	1486	1461	0.85
7	A'	1460	1436	2.00
8	A'	1346	1324	0.90
9	A'	1218	1198	1.25
10	A'	1192	1173	0.24
11	A'	1112	1094	0.36
12	A'	1014	997	0.17
13	A'	972	956	2.06
14	A'	928	913	7.19
15	A'	892	878	2.79
16	A'	772	759	0.57
17	A'	763	750	7.50
18	A'	401	395	0.79
19	A"	3114	3062	28.10
20	A"	3042	2992	0.94
21	A"	2984	2934	50.21
22	A"	1460	1436	0.05
23	A"	1281	1260	4.86
24	A"	1228	1208	1.34
25	A"	1197	1177	0.10
26	A"	1098	1080	0.04
27	A"	1049	1032	3.52
28	A"	1023	1006	0.00
29	A"	980	964	4.29
30	A"	914	899	0.24
31	A"	792	779	12.11
32	A"	657	646	0.18
33	A"	257	253	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.770
C2	-0.246	-0.538	-0.770
C3	-0.246	0.997	0.784
C4	-0.246	0.997	-0.784
C5	0.945	-1.052	0.000
H6	-0.805	-1.181	1.457
H7	-0.805	-1.181	-1.457
H8	0.615	1.475	1.286
H9	0.615	1.475	-1.286
H10	-1.173	1.427	1.196
H11	-1.173	1.427	-1.196
H12	1.891	-0.492	0.000
H13	1.069	-2.140	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5391	1.5356	2.1841	1.5079	1.0947	2.3842	2.2498	3.0034	2.2145	2.9304	2.2716	2.2106
C2	1.5391		2.1841	1.5356	1.5079	2.3842	1.0947	3.0034	2.2498	2.9304	2.2145	2.2716	2.2106
C3	1.5356	2.1841		1.5673	2.4961	2.3476	3.1748	1.1056	2.2920	1.1020	2.2281	2.7197	3.4908
C4	2.1841	1.5356	1.5673		2.4961	3.1748	2.3476	2.2920	1.1056	2.2281	1.1020	2.7197	3.4908
C5	1.5079	1.5079	2.4961	2.4961		2.2807	2.2807	2.8543	2.8543	3.4729	3.4729	1.0993	1.0953
H6	1.0947	2.3842	2.3476	3.1748	2.2807		2.9147	3.0166	4.0739	2.6468	3.7390	3.1408	2.5602
H7	2.3842	1.0947	3.1748	2.3476	2.2807	2.9147		4.0739	3.0166	3.7390	2.6468	3.1408	2.5602
H8	2.2498	3.0034	1.1056	2.2920	2.8543	3.0166	4.0739		2.5719	1.7911	3.0598	2.6736	3.8636
H9	3.0034	2.2498	2.2920	1.1056	2.8543	4.0739	3.0166	2.5719		3.0598	1.7911	2.6736	3.8636
H10	2.2145	2.9304	1.1020	2.2281	3.4729	2.6468	3.7390	1.7911	3.0598		2.3928	3.8078	4.3797
H11	2.9304	2.2145	2.2281	1.1020	3.4729	3.7390	2.6468	3.0598	1.7911	2.3928		3.8078	4.3797
H12	2.2716	2.2716	2.7197	2.7197	1.0993	3.1408	3.1408	2.6736	2.6736	3.8078	3.8078		1.8418
H13	2.2106	2.2106	3.4908	3.4908	1.0953	2.5602	2.5602	3.8636	3.8636	4.3797	4.3797	1.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.525	C1	C2	C5	59.313
C1	C2	H7	128.924	C1	C3	C4	89.475
C1	C3	H8	115.861	C1	C3	H10	113.170
C1	C5	C2	61.374	C1	C5	H12	120.399
C1	C5	H13	115.331	C2	C1	C3	90.525
C2	C1	C5	59.313	C2	C1	H6	128.924
C2	C4	C3	89.475	C2	C4	H9	115.861
C2	C4	H11	113.170	C2	C5	H12	120.399
C2	C5	H13	115.331	C3	C1	C5	110.195
C3	C1	H6	125.543	C3	C4	H9	117.024
C3	C4	H11	111.999	C4	C2	C5	110.195
C4	C2	H7	125.543	C4	C3	H8	117.024
C4	C3	H10	111.999	C5	C1	H6	121.588
C5	C2	H7	121.588	H8	C3	H10	108.455
H9	C4	H11	108.455	H12	C5	H13	114.120

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

using model chemistry: PBEPBEultrafine/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	-0.127
2	C	-0.127
3	C	-0.303
4	C	-0.303
5	C	-0.338
6	H	0.141
7	H	0.141
8	H	0.146
9	H	0.146
10	H	0.155
11	H	0.155
12	H	0.152
13	H	0.160

	x	y	z	Total
	-0.268	-0.082	0.000	0.280
CHELPG
AIM
ESP

	x	y	z
x	6.897	-0.386	-0.001
y	-0.386	7.668	-0.000
z	-0.001	-0.000	6.995

<r²>	98.760
(<r²>)^1/2	9.938

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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