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	hartrees
Energy at 0K	-195.179496
Energy at 298.15K	-195.188475
Nuclear repulsion energy	173.916696

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3113	28.27
2	A'	3096	3090	12.38
3	A'	3034	3029	54.20
4	A'	3014	3008	30.48
5	A'	2965	2959	79.29
6	A'	1455	1453	0.99
7	A'	1433	1431	1.81
8	A'	1311	1308	1.70
9	A'	1185	1183	1.15
10	A'	1167	1165	0.00
11	A'	1086	1084	0.81
12	A'	987	985	0.14
13	A'	944	943	3.11
14	A'	893	892	5.43
15	A'	860	859	2.61
16	A'	757	756	0.85
17	A'	727	725	6.63
18	A'	401	400	0.38
19	A"	3089	3083	30.70
20	A"	3017	3011	2.12
21	A"	2957	2951	57.39
22	A"	1433	1430	0.32
23	A"	1250	1248	4.90
24	A"	1206	1204	1.63
25	A"	1177	1175	0.02
26	A"	1079	1077	0.03
27	A"	1020	1018	3.07
28	A"	1004	1002	0.61
29	A"	950	949	4.01
30	A"	896	894	0.07
31	A"	757	756	13.23
32	A"	660	659	0.04
33	A"	256	256	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.540	0.777
C2	-0.246	-0.540	-0.777
C3	-0.246	1.007	0.790
C4	-0.246	1.007	-0.790
C5	0.948	-1.068	0.000
H6	-0.812	-1.181	1.463
H7	-0.812	-1.181	-1.463
H8	0.618	1.486	1.291
H9	0.618	1.486	-1.291
H10	-1.176	1.433	1.204
H11	-1.176	1.433	-1.204
H12	1.900	-0.515	0.000
H13	1.061	-2.159	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5539	1.5476	2.2025	1.5192	1.0964	2.3977	2.2618	3.0210	2.2229	2.9470	2.2823	2.2210
C2	1.5539		2.2025	1.5476	1.5192	2.3977	1.0964	3.0210	2.2618	2.9470	2.2229	2.2823	2.2210
C3	1.5476	2.2025		1.5806	2.5213	2.3586	3.1918	1.1071	2.3034	1.1034	2.2417	2.7470	3.5156
C4	2.2025	1.5476	1.5806		2.5213	3.1918	2.3586	2.3034	1.1071	2.2417	1.1034	2.7470	3.5156
C5	1.5192	1.5192	2.5213	2.5213		2.2917	2.2917	2.8805	2.8805	3.4953	3.4953	1.1008	1.0971
H6	1.0964	2.3977	2.3586	3.1918	2.2917		2.9259	3.0314	4.0917	2.6522	3.7527	3.1528	2.5700
H7	2.3977	1.0964	3.1918	2.3586	2.2917	2.9259		4.0917	3.0314	3.7527	2.6522	3.1528	2.5700
H8	2.2618	3.0210	1.1071	2.3034	2.8805	3.0314	4.0917		2.5812	1.7966	3.0734	2.7042	3.8923
H9	3.0210	2.2618	2.3034	1.1071	2.8805	4.0917	3.0314	2.5812		3.0734	1.7966	2.7042	3.8923
H10	2.2229	2.9470	1.1034	2.2417	3.4953	2.6522	3.7527	1.7966	3.0734		2.4089	3.8348	4.3998
H11	2.9470	2.2229	2.2417	1.1034	3.4953	3.7527	2.6522	3.0734	1.7966	2.4089		3.8348	4.3998
H12	2.2823	2.2823	2.7470	2.7470	1.1008	3.1528	3.1528	2.7042	2.7042	3.8348	3.8348		1.8460
H13	2.2210	2.2210	3.5156	3.5156	1.0971	2.5700	2.5700	3.8923	3.8923	4.3998	4.3998	1.8460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.494	C1	C2	C5	59.241
C1	C2	H7	128.730	C1	C3	C4	89.506
C1	C3	H8	115.868	C1	C3	H10	112.903
C1	C5	C2	61.517	C1	C5	H12	120.335
C1	C5	H13	115.235	C2	C1	C3	90.494
C2	C1	C5	59.241	C2	C1	H6	128.730
C2	C4	C3	89.506	C2	C4	H9	115.868
C2	C4	H11	112.903	C2	C5	H12	120.335
C2	C5	H13	115.235	C3	C1	C5	110.596
C3	C1	H6	125.398	C3	C4	H9	116.863
C3	C4	H11	112.046	C4	C2	C5	110.596
C4	C2	H7	125.398	C4	C3	H8	116.863
C4	C3	H10	112.046	C5	C1	H6	121.520
C5	C2	H7	121.520	H8	C3	H10	108.727
H9	C4	H11	108.727	H12	C5	H13	114.261

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

using model chemistry: BLYP/aug-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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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	0.966
2	C	0.966
3	C	1.209
4	C	1.209
5	C	1.324
6	H	-0.833
7	H	-0.833
8	H	-0.643
9	H	-0.643
10	H	-0.616
11	H	-0.616
12	H	-0.747
13	H	-0.745

	x	y	z	Total
	-0.270	-0.085	0.000	0.283
CHELPG
AIM
ESP

	x	y	z
x	8.443	-0.454	0.000
y	-0.454	9.412	0.000
z	0.000	0.000	8.931

<r²>	100.758
(<r²>)^1/2	10.038

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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