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	hartrees
Energy at 0K	-154.035961
Energy at 298.15K	-154.042302
HF Energy	-154.035961
Nuclear repulsion energy	115.287008

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3572	3139	4.91
2	A₁	3558	3127	5.80
3	A₁	3402	2990	0.37
4	A₁	1692	1487	0.01
5	A₁	1436	1262	0.03
6	A₁	1194	1049	0.09
7	A₁	1019	895	6.89
8	A₁	831	731	5.67
9	A₁	488	429	1.33
10	A₂	1283	1128	0.00
11	A₂	1210	1063	0.00
12	A₂	1018	895	0.00
13	A₂	959	843	0.00
14	B₁	3543	3114	20.17
15	B₁	1324	1164	18.96
16	B₁	1234	1085	0.16
17	B₁	1095	962	0.08
18	B₁	884	777	24.88
19	B₂	3558	3127	1.24
20	B₂	3406	2994	0.00
21	B₂	1645	1446	0.90
22	B₂	1465	1288	0.13
23	B₂	1160	1020	0.14
24	B₂	1010	887	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.749	0.000	-0.349
C2	-0.749	0.000	-0.349
C3	0.000	1.130	0.330
C4	0.000	-1.130	0.330
H5	1.509	0.000	-1.129
H6	-1.509	0.000	-1.129
H7	0.000	2.097	-0.185
H8	0.000	-2.097	-0.185
H9	0.000	1.205	1.426
H10	0.000	-1.205	1.426

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4978	1.5163	1.5163	1.0894	2.3890	2.2330	2.2330	2.2722	2.2722
C2	1.4978		1.5163	1.5163	2.3890	1.0894	2.2330	2.2330	2.2722	2.2722
C3	1.5163	1.5163		2.2606	2.3841	2.3841	1.0955	3.2684	1.0983	2.5800
C4	1.5163	1.5163	2.2606		2.3841	2.3841	3.2684	1.0955	2.5800	1.0983
H5	1.0894	2.3890	2.3841	2.3841		3.0181	2.7509	2.7509	3.2028	3.2028
H6	2.3890	1.0894	2.3841	2.3841	3.0181		2.7509	2.7509	3.2028	3.2028
H7	2.2330	2.2330	1.0955	3.2684	2.7509	2.7509		4.1946	1.8411	3.6745
H8	2.2330	2.2330	3.2684	1.0955	2.7509	2.7509	4.1946		3.6745	1.8411
H9	2.2722	2.2722	1.0983	2.5800	3.2028	3.2028	1.8411	3.6745		2.4108
H10	2.2722	2.2722	2.5800	1.0983	3.2028	3.2028	3.6745	1.8411	2.4108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.404	C1	C2	C4	60.404
C1	C2	H6	134.247	C1	C3	C2	59.193
C1	C3	H7	116.587	C1	C3	H9	119.841
C1	C4	C2	59.193	C1	C4	H8	116.587
C1	C4	H10	119.841	C2	C1	C3	60.404
C2	C1	C4	60.404	C2	C1	H5	134.247
C2	C3	H7	116.587	C2	C3	H9	119.841
C2	C4	H8	116.587	C2	C4	H10	119.841
C3	C1	C4	96.392	C3	C1	H5	131.705
C3	C2	C4	96.392	C3	C2	H6	131.705
C4	C1	H5	131.705	C4	C2	H6	131.705
H7	C3	H9	114.114	H8	C4	H10	114.114

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

using model chemistry: mPW1PW91/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	-0.149
4	C	-0.149
5	H	0.096
6	H	0.096
7	H	0.085
8	H	0.085
9	H	0.080
10	H	0.080

<r²>	62.320
(<r²>)^1/2	7.894

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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