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	hartrees
Energy at 0K	-155.889482
Energy at 298.15K	-155.895843
HF Energy	-155.889482
Nuclear repulsion energy	116.732776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3125	0.35
2	A₁	3197	3044	21.87
3	A₁	3088	2940	47.63
4	A₁	1545	1471	0.18
5	A₁	1332	1269	2.57
6	A₁	1118	1064	0.04
7	A₁	927	883	0.21
8	A₁	710	676	8.05
9	A₁	438	417	1.19
10	A₂	1182	1126	0.00
11	A₂	1078	1026	0.00
12	A₂	945	900	0.00
13	A₂	872	830	0.00
14	B₁	3268	3112	1.67
15	B₁	1185	1128	13.38
16	B₁	1131	1077	16.91
17	B₁	1012	964	4.34
18	B₁	783	746	77.16
19	B₂	3200	3047	9.56
20	B₂	3095	2947	36.67
21	B₂	1499	1428	0.03
22	B₂	1344	1280	0.05
23	B₂	1116	1063	1.10
24	B₂	954	909	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	0.000	-0.323
C2	-0.739	0.000	-0.323
C3	0.000	1.130	0.316
C4	0.000	-1.130	0.316
H5	1.429	0.000	-1.152
H6	-1.429	0.000	-1.152
H7	0.000	2.081	-0.211
H8	0.000	-2.081	-0.211
H9	0.000	1.210	1.405
H10	0.000	-1.210	1.405

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4784	1.4935	1.4935	1.0788	2.3216	2.2109	2.2109	2.2357	2.2357
C2	1.4784		1.4935	1.4935	2.3216	1.0788	2.2109	2.2109	2.2357	2.2357
C3	1.4935	1.4935		2.2590	2.3397	2.3397	1.0873	3.2531	1.0922	2.5811
C4	1.4935	1.4935	2.2590		2.3397	2.3397	3.2531	1.0873	2.5811	1.0922
H5	1.0788	2.3216	2.3397	2.3397		2.8586	2.6941	2.6941	3.1699	3.1699
H6	2.3216	1.0788	2.3397	2.3397	2.8586		2.6941	2.6941	3.1699	3.1699
H7	2.2109	2.2109	1.0873	3.2531	2.6941	2.6941		4.1613	1.8354	3.6665
H8	2.2109	2.2109	3.2531	1.0873	2.6941	2.6941	4.1613		3.6665	1.8354
H9	2.2357	2.2357	1.0922	2.5811	3.1699	3.1699	1.8354	3.6665		2.4210
H10	2.2357	2.2357	2.5811	1.0922	3.1699	3.1699	3.6665	1.8354	2.4210

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.335	C1	C2	C4	60.335
C1	C2	H6	129.772	C1	C3	C2	59.331
C1	C3	H7	117.015	C1	C3	H9	118.866
C1	C4	C2	59.331	C1	C4	H8	117.015
C1	C4	H10	118.866	C2	C1	C3	60.335
C2	C1	C4	60.335	C2	C1	H5	129.772
C2	C3	H7	117.015	C2	C3	H9	118.866
C2	C4	H8	117.015	C2	C4	H10	118.866
C3	C1	C4	98.276	C3	C1	H5	130.202
C3	C2	C4	98.276	C3	C2	H6	130.202
C4	C1	H5	130.202	C4	C2	H6	130.202
H7	C3	H9	114.733	H8	C4	H10	114.733

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

using model chemistry: M06-2X/6-31+G**

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	-0.048
2	C	-0.048
3	C	-0.423
4	C	-0.423
5	H	0.165
6	H	0.165
7	H	0.158
8	H	0.158
9	H	0.148
10	H	0.148

<r²>	62.423
(<r²>)^1/2	7.901

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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