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	hartrees
Energy at 0K	-155.750653
Energy at 298.15K	-155.756857
HF Energy	-155.750653
Nuclear repulsion energy	115.644359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3154	2.27
2	A₁	3106	3071	22.23
3	A₁	2995	2961	59.06
4	A₁	1488	1471	0.21
5	A₁	1274	1259	2.26
6	A₁	1080	1067	0.18
7	A₁	855	845	0.00
8	A₁	661	653	7.53
9	A₁	411	407	1.49
10	A₂	1140	1127	0.00
11	A₂	1043	1031	0.00
12	A₂	906	896	0.00
13	A₂	835	826	0.00
14	B₁	3178	3141	5.81
15	B₁	1135	1122	12.17
16	B₁	1097	1084	20.12
17	B₁	967	956	2.88
18	B₁	743	734	74.49
19	B₂	3109	3074	15.08
20	B₂	3000	2966	46.63
21	B₂	1445	1429	0.03
22	B₂	1285	1270	0.04
23	B₂	1083	1070	1.05
24	B₂	926	915	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.752	0.000	-0.318
C2	-0.752	0.000	-0.318
C3	0.000	1.141	0.314
C4	0.000	-1.141	0.314
H5	1.436	0.000	-1.164
H6	-1.436	0.000	-1.164
H7	0.000	2.096	-0.225
H8	0.000	-2.096	-0.225
H9	0.000	1.240	1.412
H10	0.000	-1.240	1.412

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5035	1.5050	1.5050	1.0886	2.3460	2.2290	2.2290	2.2569	2.2569
C2	1.5035		1.5050	1.5050	2.3460	1.0886	2.2290	2.2290	2.2569	2.2569
C3	1.5050	1.5050		2.2810	2.3555	2.3555	1.0971	3.2813	1.1021	2.6216
C4	1.5050	1.5050	2.2810		2.3555	2.3555	3.2813	1.0971	2.6216	1.1021
H5	1.0886	2.3460	2.3555	2.3555		2.8722	2.7093	2.7093	3.1994	3.1994
H6	2.3460	1.0886	2.3555	2.3555	2.8722		2.7093	2.7093	3.1994	3.1994
H7	2.2290	2.2290	1.0971	3.2813	2.7093	2.7093		4.1927	1.8466	3.7161
H8	2.2290	2.2290	3.2813	1.0971	2.7093	2.7093	4.1927		3.7161	1.8466
H9	2.2569	2.2569	1.1021	2.6216	3.1994	3.1994	1.8466	3.7161		2.4805
H10	2.2569	2.2569	2.6216	1.1021	3.1994	3.1994	3.7161	1.8466	2.4805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.032	C1	C2	C4	60.032
C1	C2	H6	128.949	C1	C3	C2	59.936
C1	C3	H7	117.015	C1	C3	H9	119.115
C1	C4	C2	59.936	C1	C4	H8	117.015
C1	C4	H10	119.115	C2	C1	C3	60.032
C2	C1	C4	60.032	C2	C1	H5	128.949
C2	C3	H7	117.015	C2	C3	H9	119.115
C2	C4	H8	117.015	C2	C4	H10	119.115
C3	C1	C4	98.549	C3	C1	H5	129.823
C3	C2	C4	98.549	C3	C2	H6	129.823
C4	C1	H5	129.823	C4	C2	H6	129.823
H7	C3	H9	114.207	H8	C4	H10	114.207

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	0.008
2	C	0.008
3	C	-0.481
4	C	-0.481
5	H	0.156
6	H	0.156
7	H	0.160
8	H	0.160
9	H	0.157
10	H	0.157

<r²>	63.415
(<r²>)^1/2	7.963

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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