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	hartrees
Energy at 0K	-155.912954
Energy at 298.15K	-155.919205
HF Energy	-155.912954
Nuclear repulsion energy	116.414880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3188	4.96
2	A₁	3103	3103	24.40
3	A₁	2993	2993	70.37
4	A₁	1499	1499	0.02
5	A₁	1276	1276	2.34
6	A₁	1090	1090	0.12
7	A₁	878	878	0.27
8	A₁	668	668	5.28
9	A₁	412	412	0.93
10	A₂	1159	1159	0.00
11	A₂	1052	1052	0.00
12	A₂	915	915	0.00
13	A₂	840	840	0.00
14	B₁	3175	3175	7.72
15	B₁	1147	1147	11.86
16	B₁	1107	1107	15.58
17	B₁	984	984	3.44
18	B₁	741	741	66.66
19	B₂	3105	3105	18.50
20	B₂	2996	2996	54.73
21	B₂	1462	1462	0.12
22	B₂	1294	1294	0.09
23	B₂	1092	1092	0.41
24	B₂	939	939	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	0.000	-0.314
C2	-0.744	0.000	-0.314
C3	0.000	1.137	0.312
C4	0.000	-1.137	0.312
H5	1.420	0.000	-1.157
H6	-1.420	0.000	-1.157
H7	0.000	2.082	-0.228
H8	0.000	-2.082	-0.228
H9	0.000	1.239	1.400
H10	0.000	-1.239	1.400

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4889	1.4963	1.4963	1.0797	2.3223	2.2126	2.2126	2.2426	2.2426
C2	1.4889		1.4963	1.4963	2.3223	1.0797	2.2126	2.2126	2.2426	2.2426
C3	1.4963	1.4963		2.2742	2.3377	2.3377	1.0880	3.2638	1.0933	2.6138
C4	1.4963	1.4963	2.2742		2.3377	2.3377	3.2638	1.0880	2.6138	1.0933
H5	1.0797	2.3223	2.3377	2.3377		2.8394	2.6856	2.6856	3.1763	3.1763
H6	2.3223	1.0797	2.3377	2.3377	2.8394		2.6856	2.6856	3.1763	3.1763
H7	2.2126	2.2126	1.0880	3.2638	2.6856	2.6856		4.1637	1.8332	3.6987
H8	2.2126	2.2126	3.2638	1.0880	2.6856	2.6856	4.1637		3.6987	1.8332
H9	2.2426	2.2426	1.0933	2.6138	3.1763	3.1763	1.8332	3.6987		2.4785
H10	2.2426	2.2426	2.6138	1.0933	3.1763	3.1763	3.6987	1.8332	2.4785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.165	C1	C2	C4	60.165
C1	C2	H6	128.712	C1	C3	C2	59.671
C1	C3	H7	116.897	C1	C3	H9	119.178
C1	C4	C2	59.671	C1	C4	H8	116.897
C1	C4	H10	119.178	C2	C1	C3	60.165
C2	C1	C4	60.165	C2	C1	H5	128.712
C2	C3	H7	116.897	C2	C3	H9	119.178
C2	C4	H8	116.897	C2	C4	H10	119.178
C3	C1	C4	98.915	C3	C1	H5	129.611
C3	C2	C4	98.915	C3	C2	H6	129.611
C4	C1	H5	129.611	C4	C2	H6	129.611
H7	C3	H9	114.372	H8	C4	H10	114.372

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

using model chemistry: B97D3/aug-cc-pVQZ

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	-0.520
2	C	-0.520
3	C	-0.650
4	C	-0.650
5	H	0.438
6	H	0.438
7	H	0.426
8	H	0.426
9	H	0.306
10	H	0.306

<r²>	62.722
(<r²>)^1/2	7.920

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

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

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