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	hartrees
Energy at 0K	-155.944560
Energy at 298.15K	-155.950890
HF Energy	-155.944560
Nuclear repulsion energy	116.678921

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3120	4.68
2	A₁	3187	3041	27.12
3	A₁	3079	2938	64.60
4	A₁	1547	1477	0.37
5	A₁	1322	1262	2.24
6	A₁	1123	1071	0.07
7	A₁	894	853	0.29
8	A₁	688	656	7.51
9	A₁	424	404	1.56
10	A₂	1192	1138	0.00
11	A₂	1085	1036	0.00
12	A₂	940	897	0.00
13	A₂	876	836	0.00
14	B₁	3255	3106	7.90
15	B₁	1190	1136	11.50
16	B₁	1141	1089	17.16
17	B₁	1012	966	3.52
18	B₁	768	733	80.61
19	B₂	3189	3044	18.34
20	B₂	3082	2941	51.84
21	B₂	1506	1438	0.01
22	B₂	1341	1280	0.00
23	B₂	1121	1070	0.72
24	B₂	958	915	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	0.000	-0.316
C2	-0.744	0.000	-0.316
C3	0.000	1.131	0.312
C4	0.000	-1.131	0.312
H5	1.419	0.000	-1.157
H6	-1.419	0.000	-1.157
H7	0.000	2.078	-0.220
H8	0.000	-2.078	-0.220
H9	0.000	1.230	1.399
H10	0.000	-1.230	1.399

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4886	1.4924	1.4924	1.0783	2.3210	2.2092	2.2092	2.2378	2.2378
C2	1.4886		1.4924	1.4924	2.3210	1.0783	2.2092	2.2092	2.2378	2.2378
C3	1.4924	1.4924		2.2617	2.3347	2.3347	1.0864	3.2526	1.0912	2.5992
C4	1.4924	1.4924	2.2617		2.3347	2.3347	3.2526	1.0864	2.5992	1.0912
H5	1.0783	2.3210	2.3347	2.3347		2.8378	2.6848	2.6848	3.1717	3.1717
H6	2.3210	1.0783	2.3347	2.3347	2.8378		2.6848	2.6848	3.1717	3.1717
H7	2.2092	2.2092	1.0864	3.2526	2.6848	2.6848		4.1557	1.8276	3.6831
H8	2.2092	2.2092	3.2526	1.0864	2.6848	2.6848	4.1557		3.6831	1.8276
H9	2.2378	2.2378	1.0912	2.5992	3.1717	3.1717	1.8276	3.6831		2.4604
H10	2.2378	2.2378	2.5992	1.0912	3.1717	3.1717	3.6831	1.8276	2.4604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.084	C1	C2	C4	60.084
C1	C2	H6	128.725	C1	C3	C2	59.833
C1	C3	H7	117.016	C1	C3	H9	119.212
C1	C4	C2	59.833	C1	C4	H8	117.016
C1	C4	H10	119.212	C2	C1	C3	60.084
C2	C1	C4	60.084	C2	C1	H5	128.725
C2	C3	H7	117.016	C2	C3	H9	119.212
C2	C4	H8	117.016	C2	C4	H10	119.212
C3	C1	C4	98.532	C3	C1	H5	129.814
C3	C2	C4	98.532	C3	C2	H6	129.814
C4	C1	H5	129.814	C4	C2	H6	129.814
H7	C3	H9	114.126	H8	C4	H10	114.126

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

using model chemistry: mPW1PW91/6-311G*

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	-0.219
2	C	-0.219
3	C	-0.431
4	C	-0.431
5	H	0.213
6	H	0.213
7	H	0.224
8	H	0.224
9	H	0.212
10	H	0.212

<r²>	62.265
(<r²>)^1/2	7.891

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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