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	hartrees
Energy at 0K	-153.986638
Energy at 298.15K	-153.993229
HF Energy	-153.986638
Nuclear repulsion energy	116.212004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3487	3147	0.40
2	A₁	3370	3041	24.78
3	A₁	3278	2959	30.12
4	A₁	1667	1505	0.91
5	A₁	1346	1214	1.17
6	A₁	1183	1068	0.04
7	A₁	942	850	10.26
8	A₁	899	811	7.29
9	A₁	506	457	1.76
10	A₂	1310	1183	0.00
11	A₂	1217	1099	0.00
12	A₂	1033	932	0.00
13	A₂	862	778	0.00
14	B₁	3468	3130	0.74
15	B₁	1290	1164	37.94
16	B₁	1265	1142	0.45
17	B₁	1139	1028	4.52
18	B₁	789	712	72.57
19	B₂	3371	3042	9.05
20	B₂	3280	2961	31.52
21	B₂	1636	1477	0.03
22	B₂	1386	1251	1.03
23	B₂	1134	1023	1.94
24	B₂	1020	921	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.742	0.000	-0.349
C2	-0.742	0.000	-0.349
C3	0.000	1.131	0.328
C4	0.000	-1.131	0.328
H5	1.488	0.000	-1.103
H6	-1.488	0.000	-1.103
H7	0.000	2.079	-0.177
H8	0.000	-2.079	-0.177
H9	0.000	1.186	1.403
H10	0.000	-1.186	1.403

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4840	1.5130	1.5130	1.0611	2.3540	2.2140	2.2140	2.2413	2.2413
C2	1.4840		1.5130	1.5130	2.3540	1.0611	2.2140	2.2140	2.2413	2.2413
C3	1.5130	1.5130		2.2628	2.3545	2.3545	1.0740	3.2499	1.0756	2.5538
C4	1.5130	1.5130	2.2628		2.3545	2.3545	3.2499	1.0740	2.5538	1.0756
H5	1.0611	2.3540	2.3545	2.3545		2.9755	2.7190	2.7190	3.1464	3.1464
H6	2.3540	1.0611	2.3545	2.3545	2.9755		2.7190	2.7190	3.1464	3.1464
H7	2.2140	2.2140	1.0740	3.2499	2.7190	2.7190		4.1577	1.8151	3.6267
H8	2.2140	2.2140	3.2499	1.0740	2.7190	2.7190	4.1577		3.6267	1.8151
H9	2.2413	2.2413	1.0756	2.5538	3.1464	3.1464	1.8151	3.6267		2.3710
H10	2.2413	2.2413	2.5538	1.0756	3.1464	3.1464	3.6267	1.8151	2.3710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.631	C1	C2	C4	60.631
C1	C2	H6	134.656	C1	C3	C2	58.737
C1	C3	H7	116.674	C1	C3	H9	118.986
C1	C4	C2	58.737	C1	C4	H8	116.674
C1	C4	H10	118.986	C2	C1	C3	60.631
C2	C1	C4	60.631	C2	C1	H5	134.656
C2	C3	H7	116.674	C2	C3	H9	118.986
C2	C4	H8	116.674	C2	C4	H10	118.986
C3	C1	C4	96.799	C3	C1	H5	131.532
C3	C2	C4	96.799	C3	C2	H6	131.532
C4	C1	H5	131.532	C4	C2	H6	131.532
H7	C3	H9	115.211	H8	C4	H10	115.211

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

using model chemistry: HF/3-21G*

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	-0.336
2	C	-0.336
3	C	-0.327
4	C	-0.327
5	H	0.225
6	H	0.225
7	H	0.224
8	H	0.224
9	H	0.215
10	H	0.215

<r²>	62.811
(<r²>)^1/2	7.925

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

using model chemistry: HF/3-21G*

States and conformations

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