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	hartrees
Energy at 0K	-155.743683
Energy at 298.15K	-155.749871
HF Energy	-155.743683
Nuclear repulsion energy	115.423273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3177	3158	1.90
2	A₁	3100	3082	21.42
3	A₁	2982	2965	54.69
4	A₁	1460	1452	0.07
5	A₁	1267	1260	1.96
6	A₁	1069	1063	0.06
7	A₁	857	852	0.65
8	A₁	649	646	5.45
9	A₁	408	405	1.12
10	A₂	1127	1121	0.00
11	A₂	1030	1024	0.00
12	A₂	900	895	0.00
13	A₂	832	827	0.00
14	B₁	3164	3145	4.90
15	B₁	1130	1124	10.02
16	B₁	1086	1080	11.00
17	B₁	953	947	2.98
18	B₁	740	735	62.68
19	B₂	3103	3085	12.31
20	B₂	2986	2969	43.70
21	B₂	1411	1403	0.04
22	B₂	1283	1276	0.00
23	B₂	1070	1064	0.62
24	B₂	909	904	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.753	0.000	-0.317
C2	-0.753	0.000	-0.317
C3	0.000	1.141	0.314
C4	0.000	-1.141	0.314
H5	1.441	0.000	-1.170
H6	-1.441	0.000	-1.170
H7	0.000	2.100	-0.230
H8	0.000	-2.100	-0.230
H9	0.000	1.241	1.418
H10	0.000	-1.241	1.418

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5065	1.5060	1.5060	1.0949	2.3536	2.2326	2.2326	2.2630	2.2630
C2	1.5065		1.5060	1.5060	2.3536	1.0949	2.2326	2.2326	2.2630	2.2630
C3	1.5060	1.5060		2.2815	2.3620	2.3620	1.1030	3.2861	1.1084	2.6255
C4	1.5060	1.5060	2.2815		2.3620	2.3620	3.2861	1.1030	2.6255	1.1084
H5	1.0949	2.3536	2.3620	2.3620		2.8813	2.7143	2.7143	3.2115	3.2115
H6	2.3536	1.0949	2.3620	2.3620	2.8813		2.7143	2.7143	3.2115	3.2115
H7	2.2326	2.2326	1.1030	3.2861	2.7143	2.7143		4.1997	1.8586	3.7258
H8	2.2326	2.2326	3.2861	1.1030	2.7143	2.7143	4.1997		3.7258	1.8586
H9	2.2630	2.2630	1.1084	2.6255	3.2115	3.2115	1.8586	3.7258		2.4830
H10	2.2630	2.2630	2.6255	1.1084	3.2115	3.2115	3.7258	1.8586	2.4830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.988	C1	C2	C4	59.988
C1	C2	H6	128.887	C1	C3	C2	60.025
C1	C3	H7	116.841	C1	C3	H9	119.120
C1	C4	C2	60.025	C1	C4	H8	116.841
C1	C4	H10	119.120	C2	C1	C3	59.988
C2	C1	C4	59.988	C2	C1	H5	128.887
C2	C3	H7	116.841	C2	C3	H9	119.120
C2	C4	H8	116.841	C2	C4	H10	119.120
C3	C1	C4	98.488	C3	C1	H5	129.835
C3	C2	C4	98.488	C3	C2	H6	129.835
C4	C1	H5	129.835	C4	C2	H6	129.835
H7	C3	H9	114.378	H8	C4	H10	114.378

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.095
2	C	-0.095
3	C	0.042
4	C	0.042
5	H	0.002
6	H	0.002
7	H	0.028
8	H	0.028
9	H	0.023
10	H	0.023

<r²>	63.349
(<r²>)^1/2	7.959

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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