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	hartrees
Energy at 0K	-26.061551
Energy at 298.15K	-26.067792
HF Energy	-26.061551
Nuclear repulsion energy	61.167310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3163	12.70
2	A₁	3200	3099	52.78
3	A₁	3085	2987	61.61
4	A₁	1526	1478	0.37
5	A₁	1280	1240	0.60
6	A₁	1095	1060	1.20
7	A₁	809	784	2.90
8	A₁	700	678	16.01
9	A₁	418	405	5.48
10	A₂	1172	1135	0.00
11	A₂	1103	1068	0.00
12	A₂	926	896	0.00
13	A₂	829	802	0.00
14	B₁	3247	3145	6.37
15	B₁	1159	1123	31.75
16	B₁	1140	1104	7.09
17	B₁	1009	977	2.64
18	B₁	730	707	88.44
19	B₂	3198	3097	28.57
20	B₂	3086	2989	69.28
21	B₂	1494	1447	0.38
22	B₂	1293	1252	0.82
23	B₂	1081	1047	2.09
24	B₂	939	909	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.773	0.000	-0.332
C2	-0.773	0.000	-0.332
C3	0.000	1.159	0.323
C4	0.000	-1.159	0.323
H5	1.482	0.000	-1.156
H6	-1.482	0.000	-1.156
H7	0.000	2.118	-0.208
H8	0.000	-2.118	-0.208
H9	0.000	1.250	1.418
H10	0.000	-1.250	1.418

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5459	1.5397	1.5397	1.0864	2.4004	2.2578	2.2578	2.2858	2.2858
C2	1.5459		1.5397	1.5397	2.4004	1.0864	2.2578	2.2578	2.2858	2.2858
C3	1.5397	1.5397		2.3179	2.3930	2.3930	1.0961	3.3194	1.0988	2.6459
C4	1.5397	1.5397	2.3179		2.3930	2.3930	3.3194	1.0961	2.6459	1.0988
H5	1.0864	2.4004	2.3930	2.3930		2.9638	2.7530	2.7530	3.2224	3.2224
H6	2.4004	1.0864	2.3930	2.3930	2.9638		2.7530	2.7530	3.2224	3.2224
H7	2.2578	2.2578	1.0961	3.3194	2.7530	2.7530		4.2354	1.8434	3.7396
H8	2.2578	2.2578	3.3194	1.0961	2.7530	2.7530	4.2354		3.7396	1.8434
H9	2.2858	2.2858	1.0988	2.6459	3.2224	3.2224	1.8434	3.7396		2.4995
H10	2.2858	2.2858	2.6459	1.0988	3.2224	3.2224	3.7396	1.8434	2.4995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.867	C1	C2	C4	59.867
C1	C2	H6	130.737	C1	C3	C2	60.265
C1	C3	H7	116.869	C1	C3	H9	119.123
C1	C4	C2	60.265	C1	C4	H8	116.869
C1	C4	H10	119.123	C2	C1	C3	59.867
C2	C1	C4	59.867	C2	C1	H5	130.737
C2	C3	H7	116.869	C2	C3	H9	119.123
C2	C4	H8	116.869	C2	C4	H10	119.123
C3	C1	C4	97.652	C3	C1	H5	130.567
C3	C2	C4	97.652	C3	C2	H6	130.567
C4	C1	H5	130.567	C4	C2	H6	130.567
H7	C3	H9	114.251	H8	C4	H10	114.251

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

using model chemistry: B3LYP/CEP-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	-0.083
2	C	-0.083
3	C	-0.539
4	C	-0.539
5	H	0.270
6	H	0.270
7	H	0.154
8	H	0.154
9	H	0.198
10	H	0.198

<r²>	55.965
(<r²>)^1/2	7.481

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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