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	hartrees
Energy at 0K	-195.212697
Energy at 298.15K	-195.221783
HF Energy	-195.212697
Nuclear repulsion energy	175.697940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3096	33.16
2	A'	3123	3078	9.61
3	A'	3061	3017	57.40
4	A'	3039	2996	30.73
5	A'	2992	2949	78.33
6	A'	1482	1460	1.19
7	A'	1458	1437	1.98
8	A'	1336	1317	1.12
9	A'	1211	1194	1.85
10	A'	1192	1175	0.05
11	A'	1110	1094	0.78
12	A'	1011	997	0.07
13	A'	960	946	3.10
14	A'	916	903	7.25
15	A'	885	872	1.24
16	A'	771	760	0.92
17	A'	762	751	8.04
18	A'	413	407	0.58
19	A"	3116	3071	32.71
20	A"	3042	2998	1.73
21	A"	2984	2941	62.53
22	A"	1456	1435	0.28
23	A"	1275	1257	5.83
24	A"	1235	1217	1.45
25	A"	1198	1181	0.06
26	A"	1103	1087	0.03
27	A"	1049	1034	3.05
28	A"	1029	1014	0.79
29	A"	975	961	5.69
30	A"	918	905	0.09
31	A"	783	772	14.79
32	A"	673	663	0.20
33	A"	264	260	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.538	0.766
C2	-0.245	-0.538	-0.766
C3	-0.245	0.996	0.784
C4	-0.245	0.996	-0.784
C5	0.941	-1.050	0.000
H6	-0.803	-1.177	1.445
H7	-0.803	-1.177	-1.445
H8	0.613	1.467	1.281
H9	0.613	1.467	-1.281
H10	-1.166	1.420	1.194
H11	-1.166	1.420	-1.194
H12	1.877	-0.489	0.000
H13	1.066	-2.130	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5314	1.5346	2.1810	1.5017	1.0864	2.3678	2.2411	2.9909	2.2065	2.9198	2.2569	2.1994
C2	1.5314		2.1810	1.5346	1.5017	2.3678	1.0864	2.9909	2.2411	2.9198	2.2065	2.2569	2.1994
C3	1.5346	2.1810		1.5681	2.4914	2.3386	3.1625	1.0974	2.2850	1.0939	2.2229	2.7064	3.4792
C4	2.1810	1.5346	1.5681		2.4914	3.1625	2.3386	2.2850	1.0974	2.2229	1.0939	2.7064	3.4792
C5	1.5017	1.5017	2.4914	2.4914		2.2688	2.2688	2.8427	2.8427	3.4594	3.4594	1.0912	1.0875
H6	1.0864	2.3678	2.3386	3.1625	2.2688		2.8903	3.0033	4.0526	2.6341	3.7203	3.1220	2.5476
H7	2.3678	1.0864	3.1625	2.3386	2.2688	2.8903		4.0526	3.0033	3.7203	2.6341	3.1220	2.5476
H8	2.2411	2.9909	1.0974	2.2850	2.8427	3.0033	4.0526		2.5615	1.7819	3.0483	2.6579	3.8448
H9	2.9909	2.2411	2.2850	1.0974	2.8427	4.0526	3.0033	2.5615		3.0483	1.7819	2.6579	3.8448
H10	2.2065	2.9198	1.0939	2.2229	3.4594	2.6341	3.7203	1.7819	3.0483		2.3879	3.7861	4.3602
H11	2.9198	2.2065	2.2229	1.0939	3.4594	3.7203	2.6341	3.0483	1.7819	2.3879		3.7861	4.3602
H12	2.2569	2.2569	2.7064	2.7064	1.0912	3.1220	3.1220	2.6579	2.6579	3.7861	3.7861		1.8308
H13	2.1994	2.1994	3.4792	3.4792	1.0875	2.5476	2.5476	3.8448	3.8448	4.3602	4.3602	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.685	C1	C2	C5	59.342
C1	C2	H7	128.709	C1	C3	C4	89.315
C1	C3	H8	115.745	C1	C3	H10	113.090
C1	C5	C2	61.316	C1	C5	H12	120.185
C1	C5	H13	115.378	C2	C1	C3	90.685
C2	C1	C5	59.342	C2	C1	H6	128.709
C2	C4	C3	89.315	C2	C4	H9	115.745
C2	C4	H11	113.090	C2	C5	H12	120.185
C2	C5	H13	115.378	C3	C1	C5	110.272
C3	C1	H6	125.442	C3	C4	H9	116.911
C3	C4	H11	112.006	C4	C2	C5	110.272
C4	C2	H7	125.442	C4	C3	H8	116.911
C4	C3	H10	112.006	C5	C1	H6	121.652
C5	C2	H7	121.652	H8	C3	H10	108.811
H9	C4	H11	108.811	H12	C5	H13	114.350

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

using model chemistry: B97D3/TZVP

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.034
2	C	-0.034
3	C	-0.262
4	C	-0.262
5	C	-0.333
6	H	0.140
7	H	0.140
8	H	0.102
9	H	0.102
10	H	0.109
11	H	0.109
12	H	0.107
13	H	0.119

	x	y	z	Total
	-0.272	-0.065	0.000	0.279
CHELPG
AIM
ESP

	x	y	z
x	7.824	-0.388	0.000
y	-0.388	8.599	0.000
z	0.000	0.000	8.091

<r²>	98.631
(<r²>)^1/2	9.931

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

using model chemistry: B97D3/TZVP

States and conformations

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