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	hartrees
Energy at 0K	-155.854791
Energy at 298.15K	-155.861010
HF Energy	-155.854791
Nuclear repulsion energy	115.705130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3159	5.13
2	A₁	3110	3084	27.00
3	A₁	2994	2968	65.65
4	A₁	1480	1468	0.00
5	A₁	1274	1264	1.75
6	A₁	1082	1073	0.04
7	A₁	873	865	0.76
8	A₁	649	643	4.47
9	A₁	407	403	0.94
10	A₂	1148	1138	0.00
11	A₂	1043	1034	0.00
12	A₂	912	904	0.00
13	A₂	840	833	0.00
14	B₁	3173	3146	9.69
15	B₁	1145	1135	10.20
16	B₁	1100	1091	8.48
17	B₁	968	960	3.19
18	B₁	741	735	64.35
19	B₂	3113	3086	18.33
20	B₂	2995	2970	54.99
21	B₂	1437	1425	0.45
22	B₂	1297	1286	0.04
23	B₂	1086	1077	0.36
24	B₂	926	919	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.751	0.000	-0.313
C2	-0.751	0.000	-0.313
C3	0.000	1.142	0.312
C4	0.000	-1.142	0.312
H5	1.427	0.000	-1.169
H6	-1.427	0.000	-1.169
H7	0.000	2.093	-0.239
H8	0.000	-2.093	-0.239
H9	0.000	1.251	1.411
H10	0.000	-1.251	1.411

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5019	1.5026	1.5026	1.0910	2.3405	2.2245	2.2245	2.2586	2.2586
C2	1.5019		1.5026	1.5026	2.3405	1.0910	2.2245	2.2245	2.2586	2.2586
C3	1.5026	1.5026		2.2833	2.3524	2.3524	1.0991	3.2809	1.1043	2.6333
C4	1.5026	1.5026	2.2833		2.3524	2.3524	3.2809	1.0991	2.6333	1.1043
H5	1.0910	2.3405	2.3524	2.3524		2.8547	2.6984	2.6984	3.2029	3.2029
H6	2.3405	1.0910	2.3524	2.3524	2.8547		2.6984	2.6984	3.2029	3.2029
H7	2.2245	2.2245	1.0991	3.2809	2.6984	2.6984		4.1853	1.8519	3.7289
H8	2.2245	2.2245	3.2809	1.0991	2.6984	2.6984	4.1853		3.7289	1.8519
H9	2.2586	2.2586	1.1043	2.6333	3.2029	3.2029	1.8519	3.7289		2.5028
H10	2.2586	2.2586	2.6333	1.1043	3.2029	3.2029	3.7289	1.8519	2.5028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.014	C1	C2	C4	60.014
C1	C2	H6	128.313	C1	C3	C2	59.971
C1	C3	H7	116.677	C1	C3	H9	119.296
C1	C4	C2	59.971	C1	C4	H8	116.677
C1	C4	H10	119.296	C2	C1	C3	60.014
C2	C1	C4	60.014	C2	C1	H5	128.313
C2	C3	H7	116.677	C2	C3	H9	119.296
C2	C4	H8	116.677	C2	C4	H10	119.296
C3	C1	C4	98.892	C3	C1	H5	129.504
C3	C2	C4	98.892	C3	C2	H6	129.504
C4	C1	H5	129.504	C4	C2	H6	129.504
H7	C3	H9	114.381	H8	C4	H10	114.381

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

using model chemistry: B97D3/cc-pVDZ

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	-0.101
2	C	-0.101
3	C	0.084
4	C	0.084
5	H	-0.008
6	H	-0.008
7	H	0.015
8	H	0.015
9	H	0.010
10	H	0.010

<r²>	63.115
(<r²>)^1/2	7.944

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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