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	hartrees
Energy at 0K	-155.735145
Energy at 298.15K	-155.741343
HF Energy	-155.735145
Nuclear repulsion energy	115.704778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3148	3.81
2	A₁	3108	3064	21.34
3	A₁	3001	2958	60.36
4	A₁	1509	1487	0.13
5	A₁	1284	1265	1.36
6	A₁	1090	1074	0.00
7	A₁	864	852	0.79
8	A₁	654	644	7.75
9	A₁	404	398	1.46
10	A₂	1153	1137	0.00
11	A₂	1051	1036	0.00
12	A₂	915	902	0.00
13	A₂	841	829	0.00
14	B₁	3181	3136	8.12
15	B₁	1150	1133	12.47
16	B₁	1111	1095	11.35
17	B₁	973	959	1.65
18	B₁	749	739	63.09
19	B₂	3111	3066	16.66
20	B₂	3003	2960	45.16
21	B₂	1468	1447	0.36
22	B₂	1302	1284	0.01
23	B₂	1094	1078	0.49
24	B₂	934	921	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	-0.229
H8	0.000	-2.095	-0.229
H9	0.000	1.248	1.410
H10	0.000	-1.248	1.410

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5035	1.5030	1.5030	1.0893	2.3441	2.2274	2.2274	2.2584	2.2584
C2	1.5035		1.5030	1.5030	2.3441	1.0893	2.2274	2.2274	2.2584	2.2584
C3	1.5030	1.5030		2.2803	2.3529	2.3529	1.0978	3.2801	1.1031	2.6286
C4	1.5030	1.5030	2.2803		2.3529	2.3529	3.2801	1.0978	2.6286	1.1031
H5	1.0893	2.3441	2.3529	2.3529		2.8656	2.7052	2.7052	3.2006	3.2006
H6	2.3441	1.0893	2.3529	2.3529	2.8656		2.7052	2.7052	3.2006	3.2006
H7	2.2274	2.2274	1.0978	3.2801	2.7052	2.7052		4.1899	1.8452	3.7236
H8	2.2274	2.2274	3.2801	1.0978	2.7052	2.7052	4.1899		3.7236	1.8452
H9	2.2584	2.2584	1.1031	2.6286	3.2006	3.2006	1.8452	3.7236		2.4965
H10	2.2584	2.2584	2.6286	1.1031	3.2006	3.2006	3.7236	1.8452	2.4965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.987	C1	C2	C4	59.987
C1	C2	H6	128.698	C1	C3	C2	60.025
C1	C3	H7	116.986	C1	C3	H9	119.335
C1	C4	C2	60.025	C1	C4	H8	116.986
C1	C4	H10	119.335	C2	C1	C3	59.987
C2	C1	C4	59.987	C2	C1	H5	128.698
C2	C3	H7	116.986	C2	C3	H9	119.335
C2	C4	H8	116.986	C2	C4	H10	119.335
C3	C1	C4	98.679	C3	C1	H5	129.688
C3	C2	C4	98.679	C3	C2	H6	129.688
C4	C1	H5	129.688	C4	C2	H6	129.688
H7	C3	H9	113.940	H8	C4	H10	113.940

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

using model chemistry: PBEPBE/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>	62.910
(<r²>)^1/2	7.932

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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