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	hartrees
Energy at 0K	-194.096782
Energy at 298.15K	-194.103047
HF Energy	-194.096782
Nuclear repulsion energy	160.508161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3100	4.51
2	A'	3196	3092	39.31
3	A'	3178	3075	5.65
4	A'	3093	2993	32.84
5	A'	1598	1546	9.14
6	A'	1476	1428	2.55
7	A'	1288	1246	0.92
8	A'	1200	1161	0.90
9	A'	1109	1073	1.78
10	A'	1031	998	1.86
11	A'	961	930	3.83
12	A'	859	831	2.25
13	A'	803	777	0.12
14	A'	741	717	71.29
15	A'	424	410	6.61
16	A"	3188	3085	17.41
17	A"	3170	3067	5.51
18	A"	1312	1270	22.80
19	A"	1226	1186	0.01
20	A"	1090	1054	2.95
21	A"	1043	1010	4.47
22	A"	1037	1003	4.33
23	A"	950	919	6.00
24	A"	891	862	5.90
25	A"	832	805	0.70
26	A"	781	756	32.36
27	A"	454	439	0.96

Atom	x (Å)	y (Å)	z (Å)
C1	-0.266	1.055	0.669
C2	-0.266	1.055	-0.669
C3	-0.266	-0.460	0.760
C4	-0.266	-0.460	-0.760
C5	0.923	-1.012	0.000
H6	-0.133	1.824	1.418
H7	-0.133	1.824	-1.418
H8	-0.879	-1.079	1.398
H9	-0.879	-1.079	-1.398
H10	1.857	-0.465	0.000
H11	1.025	-2.092	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.3385	1.5176	2.0827	2.4769	1.0812	2.2279	2.3365	3.0332	2.6961	3.4672
C2	1.3385		2.0827	1.5176	2.4769	2.2279	1.0812	3.0332	2.3365	2.6961	3.4672
C3	1.5176	2.0827		1.5201	1.5154	2.3803	3.1584	1.0793	2.3267	2.2557	2.2158
C4	2.0827	1.5176	1.5201		1.5154	3.1584	2.3803	2.3267	1.0793	2.2557	2.2158
C5	2.4769	2.4769	1.5154	1.5154		3.3417	3.3417	2.2812	2.2812	1.0831	1.0851
H6	1.0812	2.2279	2.3803	3.1584	3.3417		2.8350	2.9973	4.1119	3.3481	4.3229
H7	2.2279	1.0812	3.1584	2.3803	3.3417	2.8350		4.1119	2.9973	3.3481	4.3229
H8	2.3365	3.0332	1.0793	2.3267	2.2812	2.9973	4.1119		2.7950	3.1334	2.5700
H9	3.0332	2.3365	2.3267	1.0793	2.2812	4.1119	2.9973	2.7950		3.1334	2.5700
H10	2.6961	2.6961	2.2557	2.2557	1.0831	3.3481	3.3481	3.1334	3.1334		1.8280
H11	3.4672	3.4672	2.2158	2.2158	1.0851	4.3229	4.3229	2.5700	2.5700	1.8280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	93.429	C1	C2	H7	133.794
C1	C3	C4	86.571	C1	C3	C5	109.496
C1	C3	H8	127.430	C2	C1	C3	93.429
C2	C1	H6	133.794	C2	C4	C3	86.571
C2	C4	C5	109.496	C2	C4	H9	127.430
C3	C1	H6	131.953	C3	C4	C5	59.899
C3	C4	H9	126.202	C3	C5	C4	60.202
C3	C5	H10	119.546	C3	C5	H11	115.886
C4	C2	H7	131.953	C4	C3	C5	59.899
C4	C3	H8	126.202	C4	C5	H10	119.546
C4	C5	H11	115.886	C5	C3	H8	122.186
C5	C4	H9	122.186	H10	C5	H11	114.944

All results from a given calculation for C₅H₆ (Bicyclo[2.1.0]pent-2-ene)

using model chemistry: B3LYP/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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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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All results from a given calculation for C5H6 (Bicyclo[2.1.0]pent-2-ene)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Bicyclo[2.1.0]pent-2-ene)