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	hartrees
Energy at 0K	-153.882842
Energy at 298.15K	-153.889191
HF Energy	-153.882842
Nuclear repulsion energy	115.370587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3576	3155	5.36
2	A₁	3563	3143	5.50
3	A₁	3406	3005	0.33
4	A₁	1693	1493	0.02
5	A₁	1441	1271	0.03
6	A₁	1195	1054	0.09
7	A₁	1026	905	7.06
8	A₁	833	735	5.80
9	A₁	489	432	1.35
10	A₂	1285	1134	0.00
11	A₂	1212	1069	0.00
12	A₂	1020	900	0.00
13	A₂	962	849	0.00
14	B₁	3548	3129	20.68
15	B₁	1326	1170	19.39
16	B₁	1236	1091	0.20
17	B₁	1096	967	0.08
18	B₁	888	783	25.06
19	B₂	3563	3143	1.36
20	B₂	3411	3009	0.01
21	B₂	1645	1451	0.78
22	B₂	1469	1296	0.08
23	B₂	1161	1025	0.12
24	B₂	1010	891	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.748	0.000	-0.349
C2	-0.748	0.000	-0.349
C3	0.000	1.129	0.330
C4	0.000	-1.129	0.330
H5	1.509	0.000	-1.129
H6	-1.509	0.000	-1.129
H7	0.000	2.096	-0.184
H8	0.000	-2.096	-0.184
H9	0.000	1.202	1.426
H10	0.000	-1.202	1.426

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4962	1.5151	1.5151	1.0893	2.3878	2.2319	2.2319	2.2707	2.2707
C2	1.4962		1.5151	1.5151	2.3878	1.0893	2.2319	2.2319	2.2707	2.2707
C3	1.5151	1.5151		2.2579	2.3831	2.3831	1.0954	3.2660	1.0983	2.5761
C4	1.5151	1.5151	2.2579		2.3831	2.3831	3.2660	1.0954	2.5761	1.0983
H5	1.0893	2.3878	2.3831	2.3831		3.0177	2.7503	2.7503	3.2013	3.2013
H6	2.3878	1.0893	2.3831	2.3831	3.0177		2.7503	2.7503	3.2013	3.2013
H7	2.2319	2.2319	1.0954	3.2660	2.7503	2.7503		4.1927	1.8414	3.6706
H8	2.2319	2.2319	3.2660	1.0954	2.7503	2.7503	4.1927		3.6706	1.8414
H9	2.2707	2.2707	1.0983	2.5761	3.2013	3.2013	1.8414	3.6706		2.4049
H10	2.2707	2.2707	2.5761	1.0983	3.2013	3.2013	3.6706	1.8414	2.4049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.410	C1	C2	C4	60.410
C1	C2	H6	134.294	C1	C3	C2	59.180
C1	C3	H7	116.599	C1	C3	H9	119.807
C1	C4	C2	59.180	C1	C4	H8	116.599
C1	C4	H10	119.807	C2	C1	C3	60.410
C2	C1	C4	60.410	C2	C1	H5	134.294
C2	C3	H7	116.599	C2	C3	H9	119.807
C2	C4	H8	116.599	C2	C4	H10	119.807
C3	C1	C4	96.346	C3	C1	H5	131.733
C3	C2	C4	96.346	C3	C2	H6	131.733
C4	C1	H5	131.733	C4	C2	H6	131.733
H7	C3	H9	114.146	H8	C4	H10	114.146

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

using model chemistry: PBE1PBE/STO-3G

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	-0.113
2	C	-0.113
3	C	-0.150
4	C	-0.150
5	H	0.097
6	H	0.097
7	H	0.086
8	H	0.086
9	H	0.081
10	H	0.081

<r²>	62.236
(<r²>)^1/2	7.889

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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