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	hartrees
Energy at 0K	-155.765306
Energy at 298.15K	-155.771502
HF Energy	-155.765306
Nuclear repulsion energy	115.786914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3170	3137	6.21
2	A₁	3089	3057	25.95
3	A₁	2980	2949	71.31
4	A₁	1492	1476	0.38
5	A₁	1273	1260	2.42
6	A₁	1084	1072	0.06
7	A₁	854	846	0.31
8	A₁	645	638	6.24
9	A₁	407	402	1.51
10	A₂	1146	1134	0.00
11	A₂	1041	1030	0.00
12	A₂	907	897	0.00
13	A₂	840	831	0.00
14	B₁	3156	3123	9.93
15	B₁	1143	1131	10.18
16	B₁	1099	1087	20.22
17	B₁	966	956	2.32
18	B₁	738	730	75.07
19	B₂	3092	3060	20.12
20	B₂	2983	2952	54.50
21	B₂	1451	1435	0.00
22	B₂	1289	1276	0.01
23	B₂	1087	1075	0.57
24	B₂	926	917	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	0.000	-0.313
C2	-0.753	0.000	-0.313
C3	0.000	1.140	0.312
C4	0.000	-1.140	0.312
H5	1.421	0.000	-1.171
H6	-1.421	0.000	-1.171
H7	0.000	2.092	-0.230
H8	0.000	-2.092	-0.230
H9	0.000	1.247	1.407
H10	0.000	-1.247	1.407

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5064	1.5022	1.5022	1.0874	2.3372	2.2252	2.2252	2.2540	2.2540
C2	1.5064		1.5022	1.5022	2.3372	1.0874	2.2252	2.2252	2.2540	2.2540
C3	1.5022	1.5022		2.2797	2.3488	2.3488	1.0955	3.2771	1.1008	2.6262
C4	1.5022	1.5022	2.2797		2.3488	2.3488	3.2771	1.0955	2.6262	1.1008
H5	1.0874	2.3372	2.3488	2.3488		2.8413	2.6985	2.6985	3.1971	3.1971
H6	2.3372	1.0874	2.3488	2.3488	2.8413		2.6985	2.6985	3.1971	3.1971
H7	2.2252	2.2252	1.0955	3.2771	2.6985	2.6985		4.1844	1.8425	3.7188
H8	2.2252	2.2252	3.2771	1.0955	2.6985	2.6985	4.1844		3.7188	1.8425
H9	2.2540	2.2540	1.1008	2.6262	3.1971	3.1971	1.8425	3.7188		2.4937
H10	2.2540	2.2540	2.6262	1.1008	3.1971	3.1971	3.7188	1.8425	2.4937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.907	C1	C2	C4	59.907
C1	C2	H6	127.863	C1	C3	C2	60.186
C1	C3	H7	117.008	C1	C3	H9	119.176
C1	C4	C2	60.186	C1	C4	H8	117.008
C1	C4	H10	119.176	C2	C1	C3	59.907
C2	C1	C4	59.907	C2	C1	H5	127.863
C2	C3	H7	117.008	C2	C3	H9	119.176
C2	C4	H8	117.008	C2	C4	H10	119.176
C3	C1	C4	98.718	C3	C1	H5	129.490
C3	C2	C4	98.718	C3	C2	H6	129.490
C4	C1	H5	129.490	C4	C2	H6	129.490
H7	C3	H9	114.047	H8	C4	H10	114.047

All results from a given calculation for C₄H₆ (Bicyclo[1.1.0]butane)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.189
2	C	-0.189
3	C	-0.430
4	C	-0.430
5	H	0.202
6	H	0.202
7	H	0.214
8	H	0.214
9	H	0.204
10	H	0.204

<r²>	63.148
(<r²>)^1/2	7.947

All results from a given calculation for C4H6 (Bicyclo[1.1.0]butane)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₄H₆ (Bicyclo[1.1.0]butane)