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	hartrees
Energy at 0K	-155.706728
Energy at 298.15K	-155.713124
HF Energy	-155.706728
Nuclear repulsion energy	115.790237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3332	3185	1.77
2	A₁	3232	3090	27.63
3	A₁	3126	2988	43.91
4	A₁	1565	1496	1.25
5	A₁	1318	1260	1.29
6	A₁	1136	1086	0.01
7	A₁	880	841	0.25
8	A₁	762	728	14.60
9	A₁	442	423	1.95
10	A₂	1210	1157	0.00
11	A₂	1129	1080	0.00
12	A₂	957	914	0.00
13	A₂	866	828	0.00
14	B₁	3314	3168	1.98
15	B₁	1195	1142	31.97
16	B₁	1175	1123	4.13
17	B₁	1039	994	4.35
18	B₁	782	747	67.73
19	B₂	3234	3091	10.22
20	B₂	3129	2991	33.59
21	B₂	1531	1464	0.44
22	B₂	1338	1279	0.13
23	B₂	1114	1065	1.68
24	B₂	977	934	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.750	0.000	-0.328
C2	-0.750	0.000	-0.328
C3	0.000	1.139	0.317
C4	0.000	-1.139	0.317
H5	1.468	0.000	-1.131
H6	-1.468	0.000	-1.131
H7	0.000	2.091	-0.207
H8	0.000	-2.091	-0.207
H9	0.000	1.229	1.404
H10	0.000	-1.229	1.404

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4999	1.5083	1.5083	1.0769	2.3587	2.2247	2.2247	2.2523	2.2523
C2	1.4999		1.5083	1.5083	2.3587	1.0769	2.2247	2.2247	2.2523	2.2523
C3	1.5083	1.5083		2.2774	2.3552	2.3552	1.0871	3.2720	1.0906	2.6056
C4	1.5083	1.5083	2.2774		2.3552	2.3552	3.2720	1.0871	2.6056	1.0906
H5	1.0769	2.3587	2.3552	2.3552		2.9358	2.7166	2.7166	3.1764	3.1764
H6	2.3587	1.0769	2.3552	2.3552	2.9358		2.7166	2.7166	3.1764	3.1764
H7	2.2247	2.2247	1.0871	3.2720	2.7166	2.7166		4.1821	1.8270	3.6906
H8	2.2247	2.2247	3.2720	1.0871	2.7166	2.7166	4.1821		3.6906	1.8270
H9	2.2523	2.2523	1.0906	2.6056	3.1764	3.1764	1.8270	3.6906		2.4588
H10	2.2523	2.2523	2.6056	1.0906	3.1764	3.1764	3.6906	1.8270	2.4588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.184	C1	C2	C4	60.184
C1	C2	H6	131.813	C1	C3	C2	59.631
C1	C3	H7	117.075	C1	C3	H9	119.271
C1	C4	C2	59.631	C1	C4	H8	117.075
C1	C4	H10	119.271	C2	C1	C3	60.184
C2	C1	C4	60.184	C2	C1	H5	131.813
C2	C3	H7	117.075	C2	C3	H9	119.271
C2	C4	H8	117.075	C2	C4	H10	119.271
C3	C1	C4	98.039	C3	C1	H5	130.557
C3	C2	C4	98.039	C3	C2	H6	130.557
C4	C1	H5	130.557	C4	C2	H6	130.557
H7	C3	H9	114.058	H8	C4	H10	114.058

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

using model chemistry: PBE1PBE/6-31G

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	-0.157
2	C	-0.157
3	C	-0.356
4	C	-0.356
5	H	0.176
6	H	0.176
7	H	0.171
8	H	0.171
9	H	0.165
10	H	0.165

<r²>	62.890
(<r²>)^1/2	7.930

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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