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	hartrees
Energy at 0K	-195.237591
Energy at 298.15K	-195.246835
HF Energy	-195.237591
Nuclear repulsion energy	176.121908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3085	29.11
2	A'	3224	3071	3.43
3	A'	3152	3003	50.21
4	A'	3132	2983	25.71
5	A'	3083	2937	66.63
6	A'	1529	1457	1.50
7	A'	1509	1438	3.32
8	A'	1387	1321	0.55
9	A'	1274	1214	2.23
10	A'	1227	1169	0.09
11	A'	1146	1091	0.67
12	A'	1050	1000	0.11
13	A'	1000	952	3.43
14	A'	959	914	7.94
15	A'	927	883	0.43
16	A'	807	769	1.18
17	A'	789	752	11.43
18	A'	429	409	0.52
19	A"	3217	3065	25.07
20	A"	3135	2986	0.64
21	A"	3073	2928	56.35
22	A"	1498	1427	0.63
23	A"	1331	1268	7.54
24	A"	1281	1220	1.57
25	A"	1239	1180	0.01
26	A"	1138	1084	0.14
27	A"	1088	1037	3.68
28	A"	1067	1016	0.86
29	A"	1006	958	5.63
30	A"	948	903	0.16
31	A"	805	767	19.97
32	A"	689	656	0.23
33	A"	277	264	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.761
C2	-0.246	-0.538	-0.761
C3	-0.246	0.993	0.781
C4	-0.246	0.993	-0.781
C5	0.943	-1.044	0.000
H6	-0.801	-1.175	1.442
H7	-0.801	-1.175	-1.442
H8	0.611	1.462	1.277
H9	0.611	1.462	-1.277
H10	-1.165	1.417	1.191
H11	-1.165	1.417	-1.191
H12	1.877	-0.481	0.000
H13	1.074	-2.123	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5226	1.5309	2.1729	1.5002	1.0850	2.3596	2.2357	2.9811	2.2025	2.9118	2.2556	2.1986
C2	1.5226		2.1729	1.5309	1.5002	2.3596	1.0850	2.9811	2.2357	2.9118	2.2025	2.2556	2.1986
C3	1.5309	2.1729		1.5617	2.4850	2.3336	3.1542	1.0955	2.2778	1.0926	2.2168	2.6996	3.4728
C4	2.1729	1.5309	1.5617		2.4850	3.1542	2.3336	2.2778	1.0955	2.2168	1.0926	2.6996	3.4728
C5	1.5002	1.5002	2.4850	2.4850		2.2667	2.2667	2.8324	2.8324	3.4531	3.4531	1.0900	1.0864
H6	1.0850	2.3596	2.3336	3.1542	2.2667		2.8836	2.9957	4.0421	2.6295	3.7127	3.1191	2.5477
H7	2.3596	1.0850	3.1542	2.3336	2.2667	2.8836		4.0421	2.9957	3.7127	2.6295	3.1191	2.5477
H8	2.2357	2.9811	1.0955	2.2778	2.8324	2.9957	4.0421		2.5539	1.7792	3.0413	2.6472	3.8335
H9	2.9811	2.2357	2.2778	1.0955	2.8324	4.0421	2.9957	2.5539		3.0413	1.7792	2.6472	3.8335
H10	2.2025	2.9118	1.0926	2.2168	3.4531	2.6295	3.7127	1.7792	3.0413		2.3823	3.7783	4.3547
H11	2.9118	2.2025	2.2168	1.0926	3.4531	3.7127	2.6295	3.0413	1.7792	2.3823		3.7783	4.3547
H12	2.2556	2.2556	2.6996	2.6996	1.0900	3.1191	3.1191	2.6472	2.6472	3.7783	3.7783		1.8276
H13	2.1986	2.1986	3.4728	3.4728	1.0864	2.5477	2.5477	3.8335	3.8335	4.3547	4.3547	1.8276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.732	C1	C2	C5	59.505
C1	C2	H7	128.839	C1	C3	C4	89.268
C1	C3	H8	115.703	C1	C3	H10	113.123
C1	C5	C2	60.991	C1	C5	H12	120.277
C1	C5	H13	115.488	C2	C1	C3	90.732
C2	C1	C5	59.505	C2	C1	H6	128.839
C2	C4	C3	89.268	C2	C4	H9	115.703
C2	C4	H11	113.123	C2	C5	H12	120.277
C2	C5	H13	115.488	C3	C1	C5	110.132
C3	C1	H6	125.409	C3	C4	H9	116.925
C3	C4	H11	112.057	C4	C2	C5	110.132
C4	C2	H7	125.409	C4	C3	H8	116.925
C4	C3	H10	112.057	C5	C1	H6	121.687
C5	C2	H7	121.687	H8	C3	H10	108.802
H9	C4	H11	108.802	H12	C5	H13	114.228

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

using model chemistry: wB97X-D/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
1	C	-0.072
2	C	-0.072
3	C	-0.342
4	C	-0.342
5	C	-0.377
6	H	0.147
7	H	0.147
8	H	0.148
9	H	0.148
10	H	0.154
11	H	0.154
12	H	0.148
13	H	0.160

	x	y	z	Total
	-0.270	-0.047	0.000	0.274
CHELPG
AIM
ESP

	x	y	z
x	7.494	-0.382	0.000
y	-0.382	8.110	0.000
z	0.000	0.000	7.785

<r²>	98.078
(<r²>)^1/2	9.903

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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