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	hartrees
Energy at 0K	-195.179122
Energy at 298.15K	-195.188304
Nuclear repulsion energy	176.866935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3081	23.79
2	A'	3227	3063	8.70
3	A'	3162	3001	47.40
4	A'	3143	2983	22.02
5	A'	3094	2937	58.26
6	A'	1537	1459	1.13
7	A'	1514	1437	2.40
8	A'	1403	1332	0.55
9	A'	1275	1210	1.27
10	A'	1233	1171	0.18
11	A'	1154	1096	0.29
12	A'	1053	1000	0.20
13	A'	1009	957	2.15
14	A'	974	925	8.70
15	A'	935	887	0.70
16	A'	806	765	5.46
17	A'	794	754	3.39
18	A'	410	389	0.65
19	A"	3219	3055	24.85
20	A"	3144	2984	0.55
21	A"	3085	2929	48.94
22	A"	1507	1431	0.09
23	A"	1338	1271	5.27
24	A"	1276	1212	1.18
25	A"	1240	1177	0.06
26	A"	1139	1081	0.04
27	A"	1097	1041	3.17
28	A"	1070	1016	0.07
29	A"	1017	966	4.06
30	A"	947	899	0.32
31	A"	828	786	14.07
32	A"	680	646	0.16
33	A"	263	250	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.537	0.760
C2	-0.246	-0.537	-0.760
C3	-0.246	0.985	0.776
C4	-0.246	0.985	-0.776
C5	0.941	-1.032	0.000
H6	-0.793	-1.177	1.442
H7	-0.793	-1.177	-1.442
H8	0.608	1.456	1.274
H9	0.608	1.456	-1.274
H10	-1.163	1.412	1.185
H11	-1.163	1.412	-1.185
H12	1.868	-0.461	0.000
H13	1.080	-2.108	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5200	1.5226	2.1630	1.4937	1.0839	2.3579	2.2281	2.9728	2.1956	2.9021	2.2472	2.1915
C2	1.5200		2.1630	1.5226	1.4937	2.3579	1.0839	2.9728	2.2281	2.9021	2.1956	2.2472	2.1915
C3	1.5226	2.1630		1.5529	2.4663	2.3279	3.1463	1.0943	2.2703	1.0912	2.2068	2.6763	3.4540
C4	2.1630	1.5226	1.5529		2.4663	3.1463	2.3279	2.2703	1.0943	2.2068	1.0912	2.6763	3.4540
C5	1.4937	1.4937	2.4663	2.4663		2.2602	2.2602	2.8151	2.8151	3.4360	3.4360	1.0886	1.0847
H6	1.0839	2.3579	2.3279	3.1463	2.2602		2.8848	2.9872	4.0341	2.6279	3.7069	3.1101	2.5407
H7	2.3579	1.0839	3.1463	2.3279	2.2602	2.8848		4.0341	2.9872	3.7069	2.6279	3.1101	2.5407
H8	2.2281	2.9728	1.0943	2.2703	2.8151	2.9872	4.0341		2.5480	1.7742	3.0307	2.6239	3.8140
H9	2.9728	2.2281	2.2703	1.0943	2.8151	4.0341	2.9872	2.5480		3.0307	1.7742	2.6239	3.8140
H10	2.1956	2.9021	1.0912	2.2068	3.4360	2.6279	3.7069	1.7742	3.0307		2.3693	3.7550	4.3389
H11	2.9021	2.1956	2.2068	1.0912	3.4360	3.7069	2.6279	3.0307	1.7742	2.3693		3.7550	4.3389
H12	2.2472	2.2472	2.6763	2.6763	1.0886	3.1101	3.1101	2.6239	2.6239	3.7550	3.7550		1.8256
H13	2.1915	2.1915	3.4540	3.4540	1.0847	2.5407	2.5407	3.8140	3.8140	4.3389	4.3389	1.8256

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.620	C1	C2	C5	59.416
C1	C2	H7	129.020	C1	C3	C4	89.380
C1	C3	H8	115.766	C1	C3	H10	113.253
C1	C5	C2	61.169	C1	C5	H12	120.160
C1	C5	H13	115.505	C2	C1	C3	90.620
C2	C1	C5	59.416	C2	C1	H6	129.020
C2	C4	C3	89.380	C2	C4	H9	115.766
C2	C4	H11	113.253	C2	C5	H12	120.160
C2	C5	H13	115.505	C3	C1	C5	109.698
C3	C1	H6	125.702	C3	C4	H9	117.042
C3	C4	H11	111.967	C4	C2	C5	109.698
C4	C2	H7	125.702	C4	C3	H8	117.042
C4	C3	H10	111.967	C5	C1	H6	121.720
C5	C2	H7	121.720	H8	C3	H10	108.548
H9	C4	H11	108.548	H12	C5	H13	114.283

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

using model chemistry: B1B95/6-31G*

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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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	-0.152
2	C	-0.152
3	C	-0.315
4	C	-0.315
5	C	-0.352
6	H	0.157
7	H	0.157
8	H	0.155
9	H	0.155
10	H	0.165
11	H	0.165
12	H	0.161
13	H	0.171

	x	y	z	Total
	-0.263	-0.081	0.000	0.276
CHELPG
AIM
ESP

	x	y	z
x	6.708	-0.370	0.000
y	-0.370	7.386	0.000
z	0.000	0.000	6.797

<r²>	96.996
(<r²>)^1/2	9.849

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

using model chemistry: B1B95/6-31G*

States and conformations

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