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	hartrees
Energy at 0K	-155.930595
Energy at 298.15K	-155.936939
HF Energy	-155.930595
Nuclear repulsion energy	116.602105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3291	3132	1.29
2	A₁	3205	3050	22.45
3	A₁	3094	2945	53.13
4	A₁	1545	1470	0.26
5	A₁	1324	1260	2.22
6	A₁	1120	1066	0.16
7	A₁	896	853	0.01
8	A₁	705	671	8.44
9	A₁	430	409	1.38
10	A₂	1189	1132	0.00
11	A₂	1088	1036	0.00
12	A₂	941	895	0.00
13	A₂	873	831	0.00
14	B₁	3277	3119	4.31
15	B₁	1184	1127	13.85
16	B₁	1141	1086	16.75
17	B₁	1015	966	4.18
18	B₁	774	737	79.83
19	B₂	3207	3053	13.26
20	B₂	3099	2949	43.89
21	B₂	1502	1430	0.00
22	B₂	1339	1274	0.11
23	B₂	1118	1064	1.20
24	B₂	959	913	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	0.000	-0.320
C2	-0.743	0.000	-0.320
C3	0.000	1.131	0.314
C4	0.000	-1.131	0.314
H5	1.432	0.000	-1.151
H6	-1.432	0.000	-1.151
H7	0.000	2.081	-0.216
H8	0.000	-2.081	-0.216
H9	0.000	1.224	1.402
H10	0.000	-1.224	1.402

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4851	1.4942	1.4942	1.0792	2.3274	2.2116	2.2116	2.2396	2.2396
C2	1.4851		1.4942	1.4942	2.3274	1.0792	2.2116	2.2116	2.2396	2.2396
C3	1.4942	1.4942		2.2618	2.3397	2.3397	1.0876	3.2549	1.0922	2.5938
C4	1.4942	1.4942	2.2618		2.3397	2.3397	3.2549	1.0876	2.5938	1.0922
H5	1.0792	2.3274	2.3397	2.3397		2.8631	2.6931	2.6931	3.1725	3.1725
H6	2.3274	1.0792	2.3397	2.3397	2.8631		2.6931	2.6931	3.1725	3.1725
H7	2.2116	2.2116	1.0876	3.2549	2.6931	2.6931		4.1613	1.8311	3.6792
H8	2.2116	2.2116	3.2549	1.0876	2.6931	2.6931	4.1613		3.6792	1.8311
H9	2.2396	2.2396	1.0922	2.5938	3.1725	3.1725	1.8311	3.6792		2.4471
H10	2.2396	2.2396	2.5938	1.0922	3.1725	3.1725	3.6792	1.8311	2.4471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.200	C1	C2	C4	60.200
C1	C2	H6	129.677	C1	C3	C2	59.600
C1	C3	H7	117.010	C1	C3	H9	119.154
C1	C4	C2	59.600	C1	C4	H8	117.010
C1	C4	H10	119.154	C2	C1	C3	60.200
C2	C1	C4	60.200	C2	C1	H5	129.677
C2	C3	H7	117.010	C2	C3	H9	119.154
C2	C4	H8	117.010	C2	C4	H10	119.154
C3	C1	C4	98.377	C3	C1	H5	130.090
C3	C2	C4	98.377	C3	C2	H6	130.090
C4	C1	H5	130.090	C4	C2	H6	130.090
H7	C3	H9	114.290	H8	C4	H10	114.290

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.016
2	C	-0.016
3	C	-0.466
4	C	-0.466
5	H	0.165
6	H	0.165
7	H	0.161
8	H	0.161
9	H	0.156
10	H	0.156

<r²>	62.414
(<r²>)^1/2	7.900

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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