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	hartrees
Energy at 0K	-155.916959
Energy at 298.15K	-155.923304
HF Energy	-155.916959
Nuclear repulsion energy	116.642643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3125	2.57
2	A₁	3209	3043	22.62
3	A₁	3103	2943	55.48
4	A₁	1566	1485	0.15
5	A₁	1334	1265	1.27
6	A₁	1130	1072	0.00
7	A₁	905	858	0.77
8	A₁	705	668	8.89
9	A₁	428	406	1.44
10	A₂	1202	1140	0.00
11	A₂	1098	1041	0.00
12	A₂	949	900	0.00
13	A₂	879	833	0.00
14	B₁	3283	3113	6.43
15	B₁	1199	1137	14.33
16	B₁	1153	1093	10.18
17	B₁	1023	970	2.63
18	B₁	781	741	69.21
19	B₂	3211	3045	14.85
20	B₂	3106	2945	43.51
21	B₂	1524	1445	0.21
22	B₂	1354	1284	0.07
23	B₂	1128	1070	0.65
24	B₂	966	917	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	0.000	-0.318
C2	-0.743	0.000	-0.318
C3	0.000	1.131	0.313
C4	0.000	-1.131	0.313
H5	1.430	0.000	-1.151
H6	-1.430	0.000	-1.151
H7	0.000	2.079	-0.220
H8	0.000	-2.079	-0.220
H9	0.000	1.232	1.401
H10	0.000	-1.232	1.401

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4851	1.4927	1.4927	1.0797	2.3264	2.2103	2.2103	2.2414	2.2414
C2	1.4851		1.4927	1.4927	2.3264	1.0797	2.2103	2.2103	2.2414	2.2414
C3	1.4927	1.4927		2.2615	2.3378	2.3378	1.0882	3.2542	1.0930	2.6011
C4	1.4927	1.4927	2.2615		2.3378	2.3378	3.2542	1.0882	2.6011	1.0930
H5	1.0797	2.3264	2.3378	2.3378		2.8592	2.6897	2.6897	3.1740	3.1740
H6	2.3264	1.0797	2.3378	2.3378	2.8592		2.6897	2.6897	3.1740	3.1740
H7	2.2103	2.2103	1.0882	3.2542	2.6897	2.6897		4.1590	1.8296	3.6868
H8	2.2103	2.2103	3.2542	1.0882	2.6897	2.6897	4.1590		3.6868	1.8296
H9	2.2414	2.2414	1.0930	2.6011	3.1740	3.1740	1.8296	3.6868		2.4634
H10	2.2414	2.2414	2.6011	1.0930	3.1740	3.1740	3.6868	1.8296	2.4634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.167	C1	C2	C4	60.167
C1	C2	H6	129.516	C1	C3	C2	59.667
C1	C3	H7	116.967	C1	C3	H9	119.391
C1	C4	C2	59.667	C1	C4	H8	116.967
C1	C4	H10	119.391	C2	C1	C3	60.167
C2	C1	C4	60.167	C2	C1	H5	129.516
C2	C3	H7	116.967	C2	C3	H9	119.391
C2	C4	H8	116.967	C2	C4	H10	119.391
C3	C1	C4	98.499	C3	C1	H5	129.985
C3	C2	C4	98.499	C3	C2	H6	129.985
C4	C1	H5	129.985	C4	C2	H6	129.985
H7	C3	H9	114.029	H8	C4	H10	114.029

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

using model chemistry: mPW1PW91/6-31G*

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	-0.138
2	C	-0.138
3	C	-0.384
4	C	-0.384
5	H	0.181
6	H	0.181
7	H	0.174
8	H	0.174
9	H	0.167
10	H	0.167

<r²>	62.054
(<r²>)^1/2	7.877

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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