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	hartrees
Energy at 0K	-155.798628
Energy at 298.15K	-155.804974
HF Energy	-155.798628
Nuclear repulsion energy	116.714902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3134	1.64
2	A₁	3184	3055	23.42
3	A₁	3073	2948	55.78
4	A₁	1531	1469	0.42
5	A₁	1321	1267	2.34
6	A₁	1114	1069	0.03
7	A₁	904	867	0.44
8	A₁	700	672	7.77
9	A₁	430	413	1.34
10	A₂	1179	1131	0.00
11	A₂	1078	1035	0.00
12	A₂	937	899	0.00
13	A₂	870	835	0.00
14	B₁	3253	3121	4.25
15	B₁	1180	1132	11.71
16	B₁	1133	1087	17.61
17	B₁	1006	965	4.20
18	B₁	774	742	74.31
19	B₂	3186	3057	12.62
20	B₂	3078	2953	43.28
21	B₂	1486	1426	0.07
22	B₂	1333	1279	0.00
23	B₂	1109	1064	0.91
24	B₂	950	911	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	0.000	-0.322
C2	-0.741	0.000	-0.322
C3	0.000	1.129	0.315
C4	0.000	-1.129	0.315
H5	1.432	0.000	-1.150
H6	-1.432	0.000	-1.150
H7	0.000	2.079	-0.213
H8	0.000	-2.079	-0.213
H9	0.000	1.216	1.404
H10	0.000	-1.216	1.404

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4822	1.4929	1.4929	1.0789	2.3259	2.2099	2.2099	2.2372	2.2372
C2	1.4822		1.4929	1.4929	2.3259	1.0789	2.2099	2.2099	2.2372	2.2372
C3	1.4929	1.4929		2.2576	2.3392	2.3392	1.0873	3.2511	1.0922	2.5854
C4	1.4929	1.4929	2.2576		2.3392	2.3392	3.2511	1.0873	2.5854	1.0922
H5	1.0789	2.3259	2.3392	2.3392		2.8645	2.6929	2.6929	3.1705	3.1705
H6	2.3259	1.0789	2.3392	2.3392	2.8645		2.6929	2.6929	3.1705	3.1705
H7	2.2099	2.2099	1.0873	3.2511	2.6929	2.6929		4.1582	1.8329	3.6707
H8	2.2099	2.2099	3.2511	1.0873	2.6929	2.6929	4.1582		3.6707	1.8329
H9	2.2372	2.2372	1.0922	2.5854	3.1705	3.1705	1.8329	3.6707		2.4325
H10	2.2372	2.2372	2.5854	1.0922	3.1705	3.1705	3.6707	1.8329	2.4325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.236	C1	C2	C4	60.236
C1	C2	H6	129.837	C1	C3	C2	59.528
C1	C3	H7	116.974	C1	C3	H9	119.054
C1	C4	C2	59.528	C1	C4	H8	116.974
C1	C4	H10	119.054	C2	C1	C3	60.236
C2	C1	C4	60.236	C2	C1	H5	129.837
C2	C3	H7	116.974	C2	C3	H9	119.054
C2	C4	H8	116.974	C2	C4	H10	119.054
C3	C1	C4	98.243	C3	C1	H5	130.202
C3	C2	C4	98.243	C3	C2	H6	130.202
C4	C1	H5	130.202	C4	C2	H6	130.202
H7	C3	H9	114.482	H8	C4	H10	114.482

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

using model chemistry: PBE1PBE/6-311G**

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	-0.181
2	C	-0.181
3	C	-0.195
4	C	-0.195
5	H	0.124
6	H	0.124
7	H	0.130
8	H	0.130
9	H	0.122
10	H	0.122

<r²>	62.232
(<r²>)^1/2	7.889

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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