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	hartrees
Energy at 0K	-155.743690
Energy at 298.15K	-155.749873
HF Energy	-155.743690
Nuclear repulsion energy	115.425458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3160	1.87
2	A₁	3101	3083	21.29
3	A₁	2982	2965	54.82
4	A₁	1459	1451	0.07
5	A₁	1267	1259	1.99
6	A₁	1069	1062	0.06
7	A₁	858	853	0.66
8	A₁	647	643	5.43
9	A₁	404	402	1.10
10	A₂	1127	1121	0.00
11	A₂	1029	1023	0.00
12	A₂	900	895	0.00
13	A₂	832	827	0.00
14	B₁	3165	3147	4.90
15	B₁	1130	1123	9.79
16	B₁	1086	1080	11.13
17	B₁	952	946	2.91
18	B₁	739	735	62.89
19	B₂	3103	3085	12.44
20	B₂	2986	2969	43.42
21	B₂	1411	1403	0.04
22	B₂	1284	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	-0.318
C2	-0.753	0.000	-0.318
C3	0.000	1.141	0.314
C4	0.000	-1.141	0.314
H5	1.440	0.000	-1.170
H6	-1.440	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		1.5064	1.5060	1.5060	1.0949	2.3534	2.2327	2.2327	2.2627	2.2627
C2	1.5064		1.5060	1.5060	2.3534	1.0949	2.2327	2.2327	2.2627	2.2627
C3	1.5060	1.5060		2.2814	2.3621	2.3621	1.1029	3.2861	1.1084	2.6246
C4	1.5060	1.5060	2.2814		2.3621	2.3621	3.2861	1.1029	2.6246	1.1084
H5	1.0949	2.3534	2.3621	2.3621		2.8807	2.7145	2.7145	3.2114	3.2114
H6	2.3534	1.0949	2.3621	2.3621	2.8807		2.7145	2.7145	3.2114	3.2114
H7	2.2327	2.2327	1.1029	3.2861	2.7145	2.7145		4.2000	1.8587	3.7250
H8	2.2327	2.2327	3.2861	1.1029	2.7145	2.7145	4.2000		3.7250	1.8587
H9	2.2627	2.2627	1.1084	2.6246	3.2114	3.2114	1.8587	3.7250		2.4811
H10	2.2627	2.2627	2.6246	1.1084	3.2114	3.2114	3.7250	1.8587	2.4811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	59.990	C1	C2	C4	59.990
C1	C2	H6	128.873	C1	C3	C2	60.019
C1	C3	H7	116.853	C1	C3	H9	119.093
C1	C4	C2	60.019	C1	C4	H8	116.853
C1	C4	H10	119.093	C2	C1	C3	59.990
C2	C1	C4	59.990	C2	C1	H5	128.873
C2	C3	H7	116.853	C2	C3	H9	119.093
C2	C4	H8	116.853	C2	C4	H10	119.093
C3	C1	C4	98.477	C3	C1	H5	129.840
C3	C2	C4	98.477	C3	C2	H6	129.840
C4	C1	H5	129.840	C4	C2	H6	129.840
H7	C3	H9	114.398	H8	C4	H10	114.398

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

using model chemistry: PBEPBE/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>	63.344
(<r²>)^1/2	7.959

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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