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	hartrees
Energy at 0K	-195.218969
Energy at 298.15K	-195.228060
HF Energy	-195.218969
Nuclear repulsion energy	175.874308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3092	31.92
2	A'	3120	3072	11.20
3	A'	3057	3010	56.52
4	A'	3038	2991	31.35
5	A'	2989	2943	81.49
6	A'	1477	1455	1.07
7	A'	1455	1433	1.76
8	A'	1336	1315	1.37
9	A'	1209	1191	1.52
10	A'	1191	1173	0.01
11	A'	1109	1092	0.70
12	A'	1009	993	0.10
13	A'	961	946	2.89
14	A'	918	904	6.91
15	A'	886	872	1.10
16	A'	769	757	0.37
17	A'	764	752	7.75
18	A'	411	405	0.44
19	A"	3112	3064	32.70
20	A"	3038	2992	2.07
21	A"	2979	2934	60.36
22	A"	1453	1430	0.30
23	A"	1274	1254	6.04
24	A"	1236	1217	1.07
25	A"	1198	1180	0.02
26	A"	1101	1085	0.03
27	A"	1049	1033	2.55
28	A"	1029	1014	0.68
29	A"	975	960	5.00
30	A"	916	902	0.06
31	A"	784	772	12.98
32	A"	669	659	0.13
33	A"	264	260	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.537	0.765
C2	-0.245	-0.537	-0.765
C3	-0.245	0.995	0.783
C4	-0.245	0.995	-0.783
C5	0.940	-1.050	0.000
H6	-0.800	-1.175	1.445
H7	-0.800	-1.175	-1.445
H8	0.612	1.466	1.280
H9	0.612	1.466	-1.280
H10	-1.165	1.420	1.192
H11	-1.165	1.420	-1.192
H12	1.875	-0.490	0.000
H13	1.063	-2.129	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5302	1.5328	2.1785	1.5005	1.0852	2.3664	2.2386	2.9879	2.2044	2.9166	2.2545	2.1973
C2	1.5302		2.1785	1.5328	1.5005	2.3664	1.0852	2.9879	2.2386	2.9166	2.2044	2.2545	2.1973
C3	1.5328	2.1785		1.5662	2.4896	2.3361	3.1597	1.0963	2.2825	1.0927	2.2196	2.7046	3.4760
C4	2.1785	1.5328	1.5662		2.4896	3.1597	2.3361	2.2825	1.0963	2.2196	1.0927	2.7046	3.4760
C5	1.5005	1.5005	2.4896	2.4896		2.2657	2.2657	2.8411	2.8411	3.4567	3.4567	1.0899	1.0860
H6	1.0852	2.3664	2.3361	3.1597	2.2657		2.8900	2.9994	4.0487	2.6326	3.7174	3.1173	2.5438
H7	2.3664	1.0852	3.1597	2.3361	2.2657	2.8900		4.0487	2.9994	3.7174	2.6326	3.1173	2.5438
H8	2.2386	2.9879	1.0963	2.2825	2.8411	2.9994	4.0487		2.5592	1.7796	3.0441	2.6569	3.8419
H9	2.9879	2.2386	2.2825	1.0963	2.8411	4.0487	2.9994	2.5592		3.0441	1.7796	2.6569	3.8419
H10	2.2044	2.9166	1.0927	2.2196	3.4567	2.6326	3.7174	1.7796	3.0441		2.3834	3.7831	4.3562
H11	2.9166	2.2044	2.2196	1.0927	3.4567	3.7174	2.6326	3.0441	1.7796	2.3834		3.7831	4.3562
H12	2.2545	2.2545	2.7046	2.7046	1.0899	3.1173	3.1173	2.6569	2.6569	3.7831	3.7831		1.8287
H13	2.1973	2.1973	3.4760	3.4760	1.0860	2.5438	2.5438	3.8419	3.8419	4.3562	4.3562	1.8287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.672	C1	C2	C5	59.343
C1	C2	H7	128.793	C1	C3	C4	89.328
C1	C3	H8	115.750	C1	C3	H10	113.135
C1	C5	C2	61.314	C1	C5	H12	120.162
C1	C5	H13	115.386	C2	C1	C3	90.672
C2	C1	C5	59.343	C2	C1	H6	128.793
C2	C4	C3	89.328	C2	C4	H9	115.750
C2	C4	H11	113.135	C2	C5	H12	120.162
C2	C5	H13	115.386	C3	C1	C5	110.319
C3	C1	H6	125.466	C3	C4	H9	116.931
C3	C4	H11	111.961	C4	C2	C5	110.319
C4	C2	H7	125.466	C4	C3	H8	116.931
C4	C3	H10	111.961	C5	C1	H6	121.551
C5	C2	H7	121.551	H8	C3	H10	108.782
H9	C4	H11	108.782	H12	C5	H13	114.369

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.135
2	C	-0.135
3	C	-0.244
4	C	-0.244
5	C	-0.614
6	H	0.320
7	H	0.320
8	H	0.122
9	H	0.122
10	H	0.096
11	H	0.096
12	H	0.161
13	H	0.134

	x	y	z	Total
	-0.262	-0.085	0.000	0.276
CHELPG
AIM
ESP

	x	y	z
x	8.179	-0.435	0.000
y	-0.435	9.103	0.000
z	0.000	0.000	8.628

<r²>	98.544
(<r²>)^1/2	9.927

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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