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	hartrees
Energy at 0K	-155.896500
Energy at 298.15K	-155.902752
HF Energy	-155.896500
Nuclear repulsion energy	116.307820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3147	5.01
2	A₁	3109	3064	25.44
3	A₁	3000	2957	68.67
4	A₁	1502	1480	0.15
5	A₁	1274	1256	2.42
6	A₁	1091	1075	0.08
7	A₁	872	859	0.19
8	A₁	668	658	5.17
9	A₁	414	408	1.11
10	A₂	1159	1142	0.00
11	A₂	1059	1044	0.00
12	A₂	916	903	0.00
13	A₂	839	827	0.00
14	B₁	3181	3135	8.64
15	B₁	1148	1131	10.74
16	B₁	1113	1097	15.38
17	B₁	982	968	3.10
18	B₁	740	729	70.58
19	B₂	3111	3066	18.17
20	B₂	3002	2959	56.14
21	B₂	1466	1445	0.19
22	B₂	1291	1273	0.06
23	B₂	1093	1077	0.59
24	B₂	941	928	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.746	0.000	-0.314
C2	-0.746	0.000	-0.314
C3	0.000	1.138	0.312
C4	0.000	-1.138	0.312
H5	1.420	0.000	-1.159
H6	-1.420	0.000	-1.159
H7	0.000	2.083	-0.230
H8	0.000	-2.083	-0.230
H9	0.000	1.241	1.402
H10	0.000	-1.241	1.402

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4913	1.4973	1.4973	1.0812	2.3245	2.2138	2.2138	2.2449	2.2449
C2	1.4913		1.4973	1.4973	2.3245	1.0812	2.2138	2.2138	2.2449	2.2449
C3	1.4973	1.4973		2.2754	2.3398	2.3398	1.0897	3.2659	1.0946	2.6165
C4	1.4973	1.4973	2.2754		2.3398	2.3398	3.2659	1.0897	2.6165	1.0946
H5	1.0812	2.3245	2.3398	2.3398		2.8395	2.6864	2.6864	3.1803	3.1803
H6	2.3245	1.0812	2.3398	2.3398	2.8395		2.6864	2.6864	3.1803	3.1803
H7	2.2138	2.2138	1.0897	3.2659	2.6864	2.6864		4.1657	1.8363	3.7029
H8	2.2138	2.2138	3.2659	1.0897	2.6864	2.6864	4.1657		3.7029	1.8363
H9	2.2449	2.2449	1.0946	2.6165	3.1803	3.1803	1.8363	3.7029		2.4821
H10	2.2449	2.2449	2.6165	1.0946	3.1803	3.1803	3.7029	1.8363	2.4821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.134	C1	C2	C4	60.134
C1	C2	H6	128.570	C1	C3	C2	59.732
C1	C3	H7	116.809	C1	C3	H9	119.200
C1	C4	C2	59.732	C1	C4	H8	116.809
C1	C4	H10	119.200	C2	C1	C3	60.134
C2	C1	C4	60.134	C2	C1	H5	128.570
C2	C3	H7	116.809	C2	C3	H9	119.200
C2	C4	H8	116.809	C2	C4	H10	119.200
C3	C1	C4	98.896	C3	C1	H5	129.588
C3	C2	C4	98.896	C3	C2	H6	129.588
C4	C1	H5	129.588	C4	C2	H6	129.588
H7	C3	H9	114.428	H8	C4	H10	114.428

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

using model chemistry: B97D3/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	0.017
2	C	0.017
3	C	-0.362
4	C	-0.362
5	H	0.127
6	H	0.127
7	H	0.109
8	H	0.109
9	H	0.110
10	H	0.110

<r²>	62.755
(<r²>)^1/2	7.922

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

using model chemistry: B97D3/TZVP

States and conformations

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