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	hartrees
Energy at 0K	-154.919368
Energy at 298.15K	-154.925936
HF Energy	-154.919368
Nuclear repulsion energy	117.381625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3401	3091	2.25
2	A₁	3304	3002	33.70
3	A₁	3210	2916	58.76
4	A₁	1658	1506	0.04
5	A₁	1397	1269	2.51
6	A₁	1196	1087	0.18
7	A₁	941	855	0.01
8	A₁	789	717	7.13
9	A₁	474	430	0.98
10	A₂	1290	1172	0.00
11	A₂	1194	1085	0.00
12	A₂	997	906	0.00
13	A₂	920	836	0.00
14	B₁	3387	3078	4.38
15	B₁	1284	1166	15.13
16	B₁	1240	1127	4.05
17	B₁	1118	1016	6.13
18	B₁	806	732	85.36
19	B₂	3305	3003	18.38
20	B₂	3212	2918	51.54
21	B₂	1620	1472	0.14
22	B₂	1421	1291	0.98
23	B₂	1177	1070	1.17
24	B₂	1024	930	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.733	0.000	-0.324
C2	-0.733	0.000	-0.324
C3	0.000	1.125	0.316
C4	0.000	-1.125	0.316
H5	1.434	0.000	-1.131
H6	-1.434	0.000	-1.131
H7	0.000	2.066	-0.209
H8	0.000	-2.066	-0.209
H9	0.000	1.218	1.393
H10	0.000	-1.218	1.393

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4659	1.4875	1.4875	1.0684	2.3121	2.1955	2.1955	2.2294	2.2294
C2	1.4659		1.4875	1.4875	2.3121	1.0684	2.1955	2.1955	2.2294	2.2294
C3	1.4875	1.4875		2.2499	2.3268	2.3268	1.0775	3.2340	1.0810	2.5790
C4	1.4875	1.4875	2.2499		2.3268	2.3268	3.2340	1.0775	2.5790	1.0810
H5	1.0684	2.3121	2.3268	2.3268		2.8680	2.6788	2.6788	3.1477	3.1477
H6	2.3121	1.0684	2.3268	2.3268	2.8680		2.6788	2.6788	3.1477	3.1477
H7	2.1955	2.1955	1.0775	3.2340	2.6788	2.6788		4.1326	1.8120	3.6543
H8	2.1955	2.1955	3.2340	1.0775	2.6788	2.6788	4.1326		3.6543	1.8120
H9	2.2294	2.2294	1.0810	2.5790	3.1477	3.1477	1.8120	3.6543		2.4369
H10	2.2294	2.2294	2.5790	1.0810	3.1477	3.1477	3.6543	1.8120	2.4369

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.478	C1	C2	C4	60.478
C1	C2	H6	131.007	C1	C3	C2	59.044
C1	C3	H7	116.823	C1	C3	H9	119.613
C1	C4	C2	59.044	C1	C4	H8	116.823
C1	C4	H10	119.613	C2	C1	C3	60.478
C2	C1	C4	60.478	C2	C1	H5	131.007
C2	C3	H7	116.823	C2	C3	H9	119.613
C2	C4	H8	116.823	C2	C4	H10	119.613
C3	C1	C4	98.279	C3	C1	H5	130.397
C3	C2	C4	98.279	C3	C2	H6	130.397
C4	C1	H5	130.397	C4	C2	H6	130.397
H7	C3	H9	114.162	H8	C4	H10	114.162

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

using model chemistry: HF/TZVP

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	-0.001
2	C	-0.001
3	C	-0.315
4	C	-0.315
5	H	0.134
6	H	0.134
7	H	0.095
8	H	0.095
9	H	0.087
10	H	0.087

<r²>	61.915
(<r²>)^1/2	7.869

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

using model chemistry: HF/TZVP

States and conformations

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