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	hartrees
Energy at 0K	-155.852802
Energy at 298.15K	-155.859126
HF Energy	-155.634437
Nuclear repulsion energy	116.665004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3142	1.19
2	A₁	3189	3060	21.51
3	A₁	3082	2957	52.52
4	A₁	1540	1478	0.11
5	A₁	1300	1247	2.27
6	A₁	1116	1071	0.20
7	A₁	873	837	0.02
8	A₁	685	657	5.87
9	A₁	422	405	1.19
10	A₂	1191	1142	0.00
11	A₂	1093	1049	0.00
12	A₂	930	892	0.00
13	A₂	859	824	0.00
14	B₁	3263	3130	3.21
15	B₁	1175	1128	11.80
16	B₁	1147	1100	15.19
17	B₁	1015	974	4.08
18	B₁	751	721	70.75
19	B₂	3192	3062	11.44
20	B₂	3088	2962	43.57
21	B₂	1504	1443	0.04
22	B₂	1323	1269	0.11
23	B₂	1113	1068	0.63
24	B₂	958	920	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.739	0.000	-0.322
C2	-0.739	0.000	-0.322
C3	0.000	1.132	0.314
C4	0.000	-1.132	0.314
H5	1.441	0.000	-1.136
H6	-1.441	0.000	-1.136
H7	0.000	2.076	-0.216
H8	0.000	-2.076	-0.216
H9	0.000	1.227	1.397
H10	0.000	-1.227	1.397

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4788	1.4940	1.4940	1.0742	2.3269	2.2060	2.2060	2.2378	2.2378
C2	1.4788		1.4940	1.4940	2.3269	1.0742	2.2060	2.2060	2.2378	2.2378
C3	1.4940	1.4940		2.2633	2.3363	2.3363	1.0830	3.2509	1.0870	2.5955
C4	1.4940	1.4940	2.2633		2.3363	2.3363	3.2509	1.0830	2.5955	1.0870
H5	1.0742	2.3269	2.3363	2.3363		2.8811	2.6887	2.6887	3.1617	3.1617
H6	2.3269	1.0742	2.3363	2.3363	2.8811		2.6887	2.6887	3.1617	3.1617
H7	2.2060	2.2060	1.0830	3.2509	2.6887	2.6887		4.1514	1.8229	3.6759
H8	2.2060	2.2060	3.2509	1.0830	2.6887	2.6887	4.1514		3.6759	1.8229
H9	2.2378	2.2378	1.0870	2.5955	3.1617	3.1617	1.8229	3.6759		2.4544
H10	2.2378	2.2378	2.5955	1.0870	3.1617	3.1617	3.6759	1.8229	2.4544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.336	C1	C2	C4	60.336
C1	C2	H6	130.746	C1	C3	C2	59.327
C1	C3	H7	116.851	C1	C3	H9	119.394
C1	C4	C2	59.327	C1	C4	H8	116.851
C1	C4	H10	119.394	C2	C1	C3	60.336
C2	C1	C4	60.336	C2	C1	H5	130.746
C2	C3	H7	116.851	C2	C3	H9	119.394
C2	C4	H8	116.851	C2	C4	H10	119.394
C3	C1	C4	98.477	C3	C1	H5	130.216
C3	C2	C4	98.477	C3	C2	H6	130.216
C4	C1	H5	130.216	C4	C2	H6	130.216
H7	C3	H9	114.291	H8	C4	H10	114.291

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

using model chemistry: B2PLYP/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	-0.108
2	C	-0.108
3	C	-0.244
4	C	-0.244
5	H	0.143
6	H	0.143
7	H	0.107
8	H	0.107
9	H	0.102
10	H	0.102

<r²>	62.436
(<r²>)^1/2	7.902

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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