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	hartrees
Energy at 0K	-156.001726
Energy at 298.15K	-156.008045
HF Energy	-156.001726
Nuclear repulsion energy	116.507299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3127	2.18
2	A₁	3159	3044	22.69
3	A₁	3055	2943	58.08
4	A₁	1535	1478	0.25
5	A₁	1298	1251	2.46
6	A₁	1112	1072	0.12
7	A₁	865	833	0.03
8	A₁	700	675	5.96
9	A₁	430	414	1.19
10	A₂	1184	1141	0.00
11	A₂	1090	1050	0.00
12	A₂	927	893	0.00
13	A₂	846	815	0.00
14	B₁	3233	3115	4.55
15	B₁	1170	1127	13.93
16	B₁	1141	1099	13.67
17	B₁	1012	975	4.18
18	B₁	746	719	72.65
19	B₂	3162	3046	13.73
20	B₂	3059	2947	46.69
21	B₂	1498	1443	0.02
22	B₂	1311	1263	0.13
23	B₂	1106	1065	0.84
24	B₂	957	922	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	0.000	-0.318
C2	-0.743	0.000	-0.318
C3	0.000	1.135	0.313
C4	0.000	-1.135	0.313
H5	1.427	0.000	-1.150
H6	-1.427	0.000	-1.150
H7	0.000	2.080	-0.221
H8	0.000	-2.080	-0.221
H9	0.000	1.234	1.399
H10	0.000	-1.234	1.399

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4870	1.4964	1.4964	1.0771	2.3249	2.2109	2.2109	2.2409	2.2409
C2	1.4870		1.4964	1.4964	2.3249	1.0771	2.2109	2.2109	2.2409	2.2409
C3	1.4964	1.4964		2.2703	2.3379	2.3379	1.0854	3.2591	1.0900	2.6062
C4	1.4964	1.4964	2.2703		2.3379	2.3379	3.2591	1.0854	2.6062	1.0900
H5	1.0771	2.3249	2.3379	2.3379		2.8547	2.6880	2.6880	3.1710	3.1710
H6	2.3249	1.0771	2.3379	2.3379	2.8547		2.6880	2.6880	3.1710	3.1710
H7	2.2109	2.2109	1.0854	3.2591	2.6880	2.6880		4.1597	1.8274	3.6889
H8	2.2109	2.2109	3.2591	1.0854	2.6880	2.6880	4.1597		3.6889	1.8274
H9	2.2409	2.2409	1.0900	2.6062	3.1710	3.1710	1.8274	3.6889		2.4685
H10	2.2409	2.2409	2.6062	1.0900	3.1710	3.1710	3.6889	1.8274	2.4685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.207	C1	C2	C4	60.207
C1	C2	H6	129.413	C1	C3	C2	59.586
C1	C3	H7	116.919	C1	C3	H9	119.258
C1	C4	C2	59.586	C1	C4	H8	116.919
C1	C4	H10	119.258	C2	C1	C3	60.207
C2	C1	C4	60.207	C2	C1	H5	129.413
C2	C3	H7	116.919	C2	C3	H9	119.258
C2	C4	H8	116.919	C2	C4	H10	119.258
C3	C1	C4	98.680	C3	C1	H5	129.875
C3	C2	C4	98.680	C3	C2	H6	129.875
C4	C1	H5	129.875	C4	C2	H6	129.875
H7	C3	H9	114.280	H8	C4	H10	114.280

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

using model chemistry: B3LYPultrafine/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	0.016
2	C	0.016
3	C	-0.394
4	C	-0.394
5	H	0.136
6	H	0.136
7	H	0.123
8	H	0.123
9	H	0.119
10	H	0.119

<r²>	62.682
(<r²>)^1/2	7.917

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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