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	hartrees
Energy at 0K	-155.001451
Energy at 298.15K	-155.007861
HF Energy	-155.001451
Nuclear repulsion energy	115.496565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3323	3185	0.01
2	A₁	3211	3078	13.98
3	A₁	3113	2984	21.99
4	A₁	1560	1496	1.57
5	A₁	1282	1229	0.95
6	A₁	1123	1076	0.03
7	A₁	896	859	3.03
8	A₁	813	779	16.30
9	A₁	462	443	2.58
10	A₂	1199	1150	0.00
11	A₂	1120	1074	0.00
12	A₂	956	917	0.00
13	A₂	835	801	0.00
14	B₁	3306	3169	0.01
15	B₁	1183	1134	35.18
16	B₁	1173	1125	10.82
17	B₁	1034	991	1.81
18	B₁	761	730	58.93
19	B₂	3212	3080	2.81
20	B₂	3118	2989	19.12
21	B₂	1527	1464	0.27
22	B₂	1302	1248	0.01
23	B₂	1087	1042	0.96
24	B₂	957	917	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.749	0.000	-0.344
C2	-0.749	0.000	-0.344
C3	0.000	1.139	0.327
C4	0.000	-1.139	0.327
H5	1.491	0.000	-1.118
H6	-1.491	0.000	-1.118
H7	0.000	2.090	-0.195
H8	0.000	-2.090	-0.195
H9	0.000	1.198	1.413
H10	0.000	-1.198	1.413

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4980	1.5189	1.5189	1.0718	2.3696	2.2249	2.2249	2.2539	2.2539
C2	1.4980		1.5189	1.5189	2.3696	1.0718	2.2249	2.2249	2.2539	2.2539
C3	1.5189	1.5189		2.2772	2.3675	2.3675	1.0847	3.2702	1.0874	2.5762
C4	1.5189	1.5189	2.2772		2.3675	2.3675	3.2702	1.0847	2.5762	1.0874
H5	1.0718	2.3696	2.3675	2.3675		2.9813	2.7277	2.7277	3.1714	3.1714
H6	2.3696	1.0718	2.3675	2.3675	2.9813		2.7277	2.7277	3.1714	3.1714
H7	2.2249	2.2249	1.0847	3.2702	2.7277	2.7277		4.1794	1.8382	3.6592
H8	2.2249	2.2249	3.2702	1.0847	2.7277	2.7277	4.1794		3.6592	1.8382
H9	2.2539	2.2539	1.0874	2.5762	3.1714	3.1714	1.8382	3.6592		2.3952
H10	2.2539	2.2539	2.5762	1.0874	3.1714	3.1714	3.6592	1.8382	2.3952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.454	C1	C2	C4	60.454
C1	C2	H6	133.783	C1	C3	C2	59.092
C1	C3	H7	116.424	C1	C3	H9	118.783
C1	C4	C2	59.092	C1	C4	H8	116.424
C1	C4	H10	118.783	C2	C1	C3	60.454
C2	C1	C4	60.454	C2	C1	H5	133.783
C2	C3	H7	116.424	C2	C3	H9	118.783
C2	C4	H8	116.424	C2	C4	H10	118.783
C3	C1	C4	97.115	C3	C1	H5	131.295
C3	C2	C4	97.115	C3	C2	H6	131.295
C4	C1	H5	131.295	C4	C2	H6	131.295
H7	C3	H9	115.629	H8	C4	H10	115.629

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

using model chemistry: M06-2X/3-21G

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	-0.297
2	C	-0.297
3	C	-0.324
4	C	-0.324
5	H	0.204
6	H	0.204
7	H	0.214
8	H	0.214
9	H	0.204
10	H	0.204

<r²>	63.187
(<r²>)^1/2	7.949

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

using model chemistry: M06-2X/3-21G

States and conformations

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