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	hartrees
Energy at 0K	-155.852948
Energy at 298.15K	-155.859195
HF Energy	-155.852948
Nuclear repulsion energy	116.066903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3204	6.55
2	A₁	3117	3117	28.06
3	A₁	3008	3008	69.83
4	A₁	1517	1517	0.01
5	A₁	1288	1288	1.29
6	A₁	1096	1096	0.00
7	A₁	882	882	1.02
8	A₁	664	664	6.83
9	A₁	411	411	1.20
10	A₂	1166	1166	0.00
11	A₂	1058	1058	0.00
12	A₂	925	925	0.00
13	A₂	845	845	0.00
14	B₁	3191	3191	12.92
15	B₁	1158	1158	12.44
16	B₁	1117	1117	8.86
17	B₁	985	985	1.85
18	B₁	753	753	60.98
19	B₂	3119	3119	21.51
20	B₂	3008	3008	56.29
21	B₂	1477	1477	1.00
22	B₂	1310	1310	0.10
23	B₂	1102	1102	0.32
24	B₂	944	944	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	0.000	-0.314
C2	-0.747	0.000	-0.314
C3	0.000	1.140	0.312
C4	0.000	-1.140	0.312
H5	1.427	0.000	-1.158
H6	-1.427	0.000	-1.158
H7	0.000	2.087	-0.233
H8	0.000	-2.087	-0.233
H9	0.000	1.251	1.404
H10	0.000	-1.251	1.404

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4949	1.4995	1.4995	1.0840	2.3330	2.2182	2.2182	2.2527	2.2527
C2	1.4949		1.4995	1.4995	2.3330	1.0840	2.2182	2.2182	2.2527	2.2527
C3	1.4995	1.4995		2.2791	2.3444	2.3444	1.0927	3.2721	1.0979	2.6284
C4	1.4995	1.4995	2.2791		2.3444	2.3444	3.2721	1.0927	2.6284	1.0979
H5	1.0840	2.3330	2.3444	2.3444		2.8549	2.6924	2.6924	3.1885	3.1885
H6	2.3330	1.0840	2.3444	2.3444	2.8549		2.6924	2.6924	3.1885	3.1885
H7	2.2182	2.2182	1.0927	3.2721	2.6924	2.6924		4.1739	1.8377	3.7178
H8	2.2182	2.2182	3.2721	1.0927	2.6924	2.6924	4.1739		3.7178	1.8377
H9	2.2527	2.2527	1.0979	2.6284	3.1885	3.1885	1.8377	3.7178		2.5024
H10	2.2527	2.2527	2.6284	1.0979	3.1885	3.1885	3.7178	1.8377	2.5024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.103	C1	C2	C4	60.103
C1	C2	H6	128.852	C1	C3	C2	59.795
C1	C3	H7	116.807	C1	C3	H9	119.493
C1	C4	C2	59.795	C1	C4	H8	116.807
C1	C4	H10	119.493	C2	C1	C3	60.103
C2	C1	C4	60.103	C2	C1	H5	128.852
C2	C3	H7	116.807	C2	C3	H9	119.493
C2	C4	H8	116.807	C2	C4	H10	119.493
C3	C1	C4	98.918	C3	C1	H5	129.611
C3	C2	C4	98.918	C3	C2	H6	129.611
C4	C1	H5	129.611	C4	C2	H6	129.611
H7	C3	H9	114.050	H8	C4	H10	114.050

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

using model chemistry: B97D3/6-31G**

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	-0.085
2	C	-0.085
3	C	-0.232
4	C	-0.232
5	H	0.107
6	H	0.107
7	H	0.108
8	H	0.108
9	H	0.101
10	H	0.101

<r²>	62.613
(<r²>)^1/2	7.913

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

using model chemistry: B97D3/6-31G**

States and conformations

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