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	hartrees
Energy at 0K	-155.792081
Energy at 298.15K	-155.798297
HF Energy	-155.792081
Nuclear repulsion energy	116.077134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3173	3138	2.09
2	A₁	3092	3057	19.30
3	A₁	2981	2948	60.31
4	A₁	1476	1460	0.15
5	A₁	1266	1252	2.62
6	A₁	1077	1064	0.15
7	A₁	858	849	0.15
8	A₁	662	654	5.72
9	A₁	412	407	1.03
10	A₂	1136	1123	0.00
11	A₂	1037	1025	0.00
12	A₂	900	890	0.00
13	A₂	831	821	0.00
14	B₁	3160	3125	4.27
15	B₁	1131	1118	10.31
16	B₁	1091	1079	19.23
17	B₁	966	956	3.46
18	B₁	736	728	65.99
19	B₂	3095	3060	13.27
20	B₂	2987	2953	45.43
21	B₂	1434	1418	0.01
22	B₂	1276	1262	0.02
23	B₂	1074	1062	0.61
24	B₂	919	909	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.748	0.000	-0.319
C2	-0.748	0.000	-0.319
C3	0.000	1.137	0.314
C4	0.000	-1.137	0.314
H5	1.431	0.000	-1.161
H6	-1.431	0.000	-1.161
H7	0.000	2.089	-0.221
H8	0.000	-2.089	-0.221
H9	0.000	1.229	1.408
H10	0.000	-1.229	1.408

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4951	1.5003	1.5003	1.0843	2.3352	2.2211	2.2211	2.2472	2.2472
C2	1.4951		1.5003	1.5003	2.3352	1.0843	2.2211	2.2211	2.2472	2.2472
C3	1.5003	1.5003		2.2732	2.3480	2.3480	1.0925	3.2699	1.0978	2.6061
C4	1.5003	1.5003	2.2732		2.3480	2.3480	3.2699	1.0925	2.6061	1.0978
H5	1.0843	2.3352	2.3480	2.3480		2.8611	2.7009	2.7009	3.1866	3.1866
H6	2.3352	1.0843	2.3480	2.3480	2.8611		2.7009	2.7009	3.1866	3.1866
H7	2.2211	2.2211	1.0925	3.2699	2.7009	2.7009		4.1785	1.8421	3.6962
H8	2.2211	2.2211	3.2699	1.0925	2.7009	2.7009	4.1785		3.6962	1.8421
H9	2.2472	2.2472	1.0978	2.6061	3.1866	3.1866	1.8421	3.6962		2.4575
H10	2.2472	2.2472	2.6061	1.0978	3.1866	3.1866	3.6962	1.8421	2.4575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.115	C1	C2	C4	60.115
C1	C2	H6	129.042	C1	C3	C2	59.771
C1	C3	H7	117.010	C1	C3	H9	118.931
C1	C4	C2	59.771	C1	C4	H8	117.010
C1	C4	H10	118.931	C2	C1	C3	60.115
C2	C1	C4	60.115	C2	C1	H5	129.042
C2	C3	H7	117.010	C2	C3	H9	118.931
C2	C4	H8	117.010	C2	C4	H10	118.931
C3	C1	C4	98.503	C3	C1	H5	129.893
C3	C2	C4	98.503	C3	C2	H6	129.893
C4	C1	H5	129.893	C4	C2	H6	129.893
H7	C3	H9	114.498	H8	C4	H10	114.498

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.363
2	C	-0.363
3	C	-0.491
4	C	-0.491
5	H	0.446
6	H	0.446
7	H	0.237
8	H	0.237
9	H	0.171
10	H	0.171

<r²>	63.025
(<r²>)^1/2	7.939

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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