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	hartrees
Energy at 0K	-26.112916
Energy at 298.15K	-26.119117
HF Energy	-26.112916
Nuclear repulsion energy	61.661319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3119	8.82
2	A₁	3175	3066	36.51
3	A₁	3067	2962	56.62
4	A₁	1526	1473	0.00
5	A₁	1288	1243	0.50
6	A₁	1090	1053	0.86
7	A₁	839	810	0.58
8	A₁	660	638	10.14
9	A₁	403	389	4.31
10	A₂	1174	1133	0.00
11	A₂	1073	1036	0.00
12	A₂	918	887	0.00
13	A₂	852	822	0.00
14	B₁	3219	3109	8.14
15	B₁	1162	1122	10.02
16	B₁	1125	1086	18.14
17	B₁	989	955	1.35
18	B₁	732	707	91.58
19	B₂	3174	3065	25.24
20	B₂	3068	2963	64.60
21	B₂	1487	1436	0.15
22	B₂	1310	1265	0.67
23	B₂	1096	1059	0.68
24	B₂	928	896	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.763	0.000	-0.319
C2	-0.763	0.000	-0.319
C3	0.000	1.151	0.317
C4	0.000	-1.151	0.317
H5	1.440	0.000	-1.173
H6	-1.440	0.000	-1.173
H7	0.000	2.102	-0.232
H8	0.000	-2.102	-0.232
H9	0.000	1.257	1.413
H10	0.000	-1.257	1.413

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5258	1.5200	1.5200	1.0903	2.3627	2.2375	2.2375	2.2721	2.2721
C2	1.5258		1.5200	1.5200	2.3627	1.0903	2.2375	2.2375	2.2721	2.2721
C3	1.5200	1.5200		2.3014	2.3705	2.3705	1.0980	3.2983	1.1014	2.6457
C4	1.5200	1.5200	2.3014		2.3705	2.3705	3.2983	1.0980	2.6457	1.1014
H5	1.0903	2.3627	2.3705	2.3705		2.8795	2.7159	2.7159	3.2164	3.2164
H6	2.3627	1.0903	2.3705	2.3705	2.8795		2.7159	2.7159	3.2164	3.2164
H7	2.2375	2.2375	1.0980	3.2983	2.7159	2.7159		4.2032	1.8492	3.7401
H8	2.2375	2.2375	3.2983	1.0980	2.7159	2.7159	4.2032		3.7401	1.8492
H9	2.2721	2.2721	1.1014	2.6457	3.2164	3.2164	1.8492	3.7401		2.5144
H10	2.2721	2.2721	2.6457	1.1014	3.2164	3.2164	3.7401	1.8492	2.5144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.874	C1	C2	C4	59.874
C1	C2	H6	128.371	C1	C3	C2	60.252
C1	C3	H7	116.517	C1	C3	H9	119.310
C1	C4	C2	60.252	C1	C4	H8	116.517
C1	C4	H10	119.310	C2	C1	C3	59.874
C2	C1	C4	59.874	C2	C1	H5	128.371
C2	C3	H7	116.517	C2	C3	H9	119.310
C2	C4	H8	116.517	C2	C4	H10	119.310
C3	C1	C4	98.407	C3	C1	H5	129.756
C3	C2	C4	98.407	C3	C2	H6	129.756
C4	C1	H5	129.756	C4	C2	H6	129.756
H7	C3	H9	114.453	H8	C4	H10	114.453

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

using model chemistry: B3LYP/CEP-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	-0.093
2	C	-0.093
3	C	-0.543
4	C	-0.543
5	H	0.275
6	H	0.275
7	H	0.153
8	H	0.153
9	H	0.209
10	H	0.209

<r²>	55.172
(<r²>)^1/2	7.428

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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