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	hartrees
Energy at 0K	-155.918249
Energy at 298.15K	-155.924426
HF Energy	-155.918249
Nuclear repulsion energy	115.688538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3149	3.79
2	A₁	3077	3067	21.38
3	A₁	2972	2962	67.81
4	A₁	1487	1482	0.03
5	A₁	1247	1243	2.45
6	A₁	1075	1071	0.24
7	A₁	823	820	0.01
8	A₁	653	650	4.95
9	A₁	401	400	1.02
10	A₂	1146	1142	0.00
11	A₂	1048	1044	0.00
12	A₂	895	892	0.00
13	A₂	808	805	0.00
14	B₁	3147	3137	6.10
15	B₁	1127	1123	11.85
16	B₁	1102	1098	16.38
17	B₁	974	970	3.76
18	B₁	709	707	64.97
19	B₂	3080	3069	17.48
20	B₂	2975	2965	49.72
21	B₂	1454	1449	0.13
22	B₂	1263	1259	0.16
23	B₂	1072	1068	0.44
24	B₂	930	927	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.752	0.000	-0.315
C2	-0.752	0.000	-0.315
C3	0.000	1.145	0.313
C4	0.000	-1.145	0.313
H5	1.428	0.000	-1.160
H6	-1.428	0.000	-1.160
H7	0.000	2.092	-0.228
H8	0.000	-2.092	-0.228
H9	0.000	1.250	1.403
H10	0.000	-1.250	1.403

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5045	1.5070	1.5070	1.0819	2.3379	2.2245	2.2245	2.2536	2.2536
C2	1.5045		1.5070	1.5070	2.3379	1.0819	2.2245	2.2245	2.2536	2.2536
C3	1.5070	1.5070		2.2901	2.3492	2.3492	1.0901	3.2815	1.0952	2.6312
C4	1.5070	1.5070	2.2901		2.3492	2.3492	3.2815	1.0901	2.6312	1.0952
H5	1.0819	2.3379	2.3492	2.3492		2.8550	2.6985	2.6985	3.1889	3.1889
H6	2.3379	1.0819	2.3492	2.3492	2.8550		2.6985	2.6985	3.1889	3.1889
H7	2.2245	2.2245	1.0901	3.2815	2.6985	2.6985		4.1832	1.8354	3.7181
H8	2.2245	2.2245	3.2815	1.0901	2.6985	2.6985	4.1832		3.7181	1.8354
H9	2.2536	2.2536	1.0952	2.6312	3.1889	3.1889	1.8354	3.7181		2.4994
H10	2.2536	2.2536	2.6312	1.0952	3.1889	3.1889	3.7181	1.8354	2.4994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.055	C1	C2	C4	60.055
C1	C2	H6	128.620	C1	C3	C2	59.891
C1	C3	H7	116.948	C1	C3	H9	119.158
C1	C4	C2	59.891	C1	C4	H8	116.948
C1	C4	H10	119.158	C2	C1	C3	60.055
C2	C1	C4	60.055	C2	C1	H5	128.620
C2	C3	H7	116.948	C2	C3	H9	119.158
C2	C4	H8	116.948	C2	C4	H10	119.158
C3	C1	C4	98.899	C3	C1	H5	129.567
C3	C2	C4	98.899	C3	C2	H6	129.567
C4	C1	H5	129.567	C4	C2	H6	129.567
H7	C3	H9	114.252	H8	C4	H10	114.252

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

using model chemistry: BLYP/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	-0.323
2	C	-0.323
3	C	-0.469
4	C	-0.469
5	H	0.434
6	H	0.434
7	H	0.200
8	H	0.200
9	H	0.159
10	H	0.159

<r²>	63.557
(<r²>)^1/2	7.972

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

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

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