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	hartrees
Energy at 0K	-155.735140
Energy at 298.15K	-155.741346
HF Energy	-155.735140
Nuclear repulsion energy	115.703423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3140	3.83
2	A₁	3108	3056	21.49
3	A₁	3001	2952	60.20
4	A₁	1510	1485	0.13
5	A₁	1284	1263	1.34
6	A₁	1091	1073	0.01
7	A₁	864	849	0.77
8	A₁	657	646	7.77
9	A₁	409	402	1.50
10	A₂	1154	1135	0.00
11	A₂	1052	1035	0.00
12	A₂	915	900	0.00
13	A₂	841	827	0.00
14	B₁	3180	3127	8.11
15	B₁	1150	1131	12.77
16	B₁	1111	1093	11.17
17	B₁	975	959	1.69
18	B₁	750	738	62.87
19	B₂	3110	3059	16.44
20	B₂	3004	2954	45.47
21	B₂	1468	1444	0.36
22	B₂	1302	1281	0.01
23	B₂	1094	1076	0.49
24	B₂	934	918	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.752	0.000	-0.315
C2	-0.752	0.000	-0.315
C3	0.000	1.140	0.312
C4	0.000	-1.140	0.312
H5	1.433	0.000	-1.165
H6	-1.433	0.000	-1.165
H7	0.000	2.095	-0.230
H8	0.000	-2.095	-0.230
H9	0.000	1.249	1.410
H10	0.000	-1.249	1.410

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5036	1.5029	1.5029	1.0893	2.3443	2.2273	2.2273	2.2585	2.2585
C2	1.5036		1.5029	1.5029	2.3443	1.0893	2.2273	2.2273	2.2585	2.2585
C3	1.5029	1.5029		2.2803	2.3529	2.3529	1.0978	3.2801	1.1031	2.6292
C4	1.5029	1.5029	2.2803		2.3529	2.3529	3.2801	1.0978	2.6292	1.1031
H5	1.0893	2.3443	2.3529	2.3529		2.8661	2.7050	2.7050	3.2007	3.2007
H6	2.3443	1.0893	2.3529	2.3529	2.8661		2.7050	2.7050	3.2007	3.2007
H7	2.2273	2.2273	1.0978	3.2801	2.7050	2.7050		4.1898	1.8451	3.7242
H8	2.2273	2.2273	3.2801	1.0978	2.7050	2.7050	4.1898		3.7242	1.8451
H9	2.2585	2.2585	1.1031	2.6292	3.2007	3.2007	1.8451	3.7242		2.4977
H10	2.2585	2.2585	2.6292	1.1031	3.2007	3.2007	3.7242	1.8451	2.4977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.986	C1	C2	C4	59.986
C1	C2	H6	128.712	C1	C3	C2	60.028
C1	C3	H7	116.977	C1	C3	H9	119.353
C1	C4	C2	60.028	C1	C4	H8	116.977
C1	C4	H10	119.353	C2	C1	C3	59.986
C2	C1	C4	59.986	C2	C1	H5	128.712
C2	C3	H7	116.977	C2	C3	H9	119.353
C2	C4	H8	116.977	C2	C4	H10	119.353
C3	C1	C4	98.686	C3	C1	H5	129.686
C3	C2	C4	98.686	C3	C2	H6	129.686
C4	C1	H5	129.686	C4	C2	H6	129.686
H7	C3	H9	113.928	H8	C4	H10	113.928

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

using model chemistry: PBEPBEultrafine/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	-0.107
2	C	-0.107
3	C	-0.354
4	C	-0.354
5	H	0.157
6	H	0.157
7	H	0.155
8	H	0.155
9	H	0.150
10	H	0.150

<r²>	62.913
(<r²>)^1/2	7.932

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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