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	hartrees
Energy at 0K	-155.786710
Energy at 298.15K	-155.792934
HF Energy	-155.786710
Nuclear repulsion energy	116.003277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3144	2.08
2	A₁	3097	3062	20.29
3	A₁	2987	2953	58.16
4	A₁	1483	1466	0.41
5	A₁	1269	1254	2.65
6	A₁	1080	1068	0.09
7	A₁	857	847	0.11
8	A₁	666	659	5.67
9	A₁	415	410	1.21
10	A₂	1140	1127	0.00
11	A₂	1048	1036	0.00
12	A₂	905	895	0.00
13	A₂	833	823	0.00
14	B₁	3168	3132	4.81
15	B₁	1134	1121	10.33
16	B₁	1100	1088	19.02
17	B₁	969	958	3.19
18	B₁	738	730	70.35
19	B₂	3099	3064	12.56
20	B₂	2992	2958	46.57
21	B₂	1442	1426	0.00
22	B₂	1279	1264	0.01
23	B₂	1079	1067	0.87
24	B₂	926	915	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.748	0.000	-0.318
C2	-0.748	0.000	-0.318
C3	0.000	1.137	0.314
C4	0.000	-1.137	0.314
H5	1.430	0.000	-1.162
H6	-1.430	0.000	-1.162
H7	0.000	2.090	-0.224
H8	0.000	-2.090	-0.224
H9	0.000	1.234	1.408
H10	0.000	-1.234	1.408

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4967	1.5008	1.5008	1.0854	2.3365	2.2218	2.2218	2.2498	2.2498
C2	1.4967		1.5008	1.5008	2.3365	1.0854	2.2218	2.2218	2.2498	2.2498
C3	1.5008	1.5008		2.2750	2.3489	2.3489	1.0938	3.2719	1.0988	2.6119
C4	1.5008	1.5008	2.2750		2.3489	2.3489	3.2719	1.0938	2.6119	1.0988
H5	1.0854	2.3365	2.3489	2.3489		2.8605	2.7006	2.7006	3.1898	3.1898
H6	2.3365	1.0854	2.3489	2.3489	2.8605		2.7006	2.7006	3.1898	3.1898
H7	2.2218	2.2218	1.0938	3.2719	2.7006	2.7006		4.1798	1.8431	3.7031
H8	2.2218	2.2218	3.2719	1.0938	2.7006	2.7006	4.1798		3.7031	1.8431
H9	2.2498	2.2498	1.0988	2.6119	3.1898	3.1898	1.8431	3.7031		2.4680
H10	2.2498	2.2498	2.6119	1.0988	3.1898	3.1898	3.7031	1.8431	2.4680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.091	C1	C2	C4	60.091
C1	C2	H6	128.920	C1	C3	C2	59.818
C1	C3	H7	116.946	C1	C3	H9	119.051
C1	C4	C2	59.818	C1	C4	H8	116.946
C1	C4	H10	119.051	C2	C1	C3	60.091
C2	C1	C4	60.091	C2	C1	H5	128.920
C2	C3	H7	116.946	C2	C3	H9	119.051
C2	C4	H8	116.946	C2	C4	H10	119.051
C3	C1	C4	98.563	C3	C1	H5	129.830
C3	C2	C4	98.563	C3	C2	H6	129.830
C4	C1	H5	129.830	C4	C2	H6	129.830
H7	C3	H9	114.412	H8	C4	H10	114.412

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.013
2	C	0.013
3	C	-0.401
4	C	-0.401
5	H	0.140
6	H	0.140
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124

<r²>	63.042
(<r²>)^1/2	7.940

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

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

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