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	hartrees
Energy at 0K	-156.006280
Energy at 298.15K	-156.012602
HF Energy	-156.006280
Nuclear repulsion energy	116.611806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3134	2.18
2	A₁	3156	3051	21.89
3	A₁	3052	2951	59.43
4	A₁	1533	1481	0.09
5	A₁	1299	1256	2.04
6	A₁	1113	1076	0.15
7	A₁	870	841	0.13
8	A₁	702	678	6.57
9	A₁	429	414	1.13
10	A₂	1183	1143	0.00
11	A₂	1084	1048	0.00
12	A₂	924	894	0.00
13	A₂	847	819	0.00
14	B₁	3230	3123	5.26
15	B₁	1169	1130	13.91
16	B₁	1136	1098	13.24
17	B₁	1014	980	4.43
18	B₁	746	721	67.36
19	B₂	3159	3054	14.64
20	B₂	3056	2954	47.20
21	B₂	1494	1444	0.03
22	B₂	1313	1269	0.12
23	B₂	1103	1067	0.72
24	B₂	955	923	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.742	0.000	-0.319
C2	-0.742	0.000	-0.319
C3	0.000	1.134	0.313
C4	0.000	-1.134	0.313
H5	1.428	0.000	-1.147
H6	-1.428	0.000	-1.147
H7	0.000	2.079	-0.219
H8	0.000	-2.079	-0.219
H9	0.000	1.231	1.398
H10	0.000	-1.231	1.398

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4844	1.4955	1.4955	1.0755	2.3229	2.2095	2.2095	2.2387	2.2387
C2	1.4844		1.4955	1.4955	2.3229	1.0755	2.2095	2.2095	2.2387	2.2387
C3	1.4955	1.4955		2.2685	2.3363	2.3363	1.0840	3.2567	1.0887	2.6019
C4	1.4955	1.4955	2.2685		2.3363	2.3363	3.2567	1.0840	2.6019	1.0887
H5	1.0755	2.3229	2.3363	2.3363		2.8558	2.6874	2.6874	3.1671	3.1671
H6	2.3229	1.0755	2.3363	2.3363	2.8558		2.6874	2.6874	3.1671	3.1671
H7	2.2095	2.2095	1.0840	3.2567	2.6874	2.6874		4.1574	1.8251	3.6832
H8	2.2095	2.2095	3.2567	1.0840	2.6874	2.6874	4.1574		3.6832	1.8251
H9	2.2387	2.2387	1.0887	2.6019	3.1671	3.1671	1.8251	3.6832		2.4619
H10	2.2387	2.2387	2.6019	1.0887	3.1671	3.1671	3.6832	1.8251	2.4619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.245	C1	C2	C4	60.245
C1	C2	H6	129.609	C1	C3	C2	59.510
C1	C3	H7	116.971	C1	C3	H9	119.222
C1	C4	C2	59.510	C1	C4	H8	116.971
C1	C4	H10	119.222	C2	C1	C3	60.245
C2	C1	C4	60.245	C2	C1	H5	129.609
C2	C3	H7	116.971	C2	C3	H9	119.222
C2	C4	H8	116.971	C2	C4	H10	119.222
C3	C1	C4	98.650	C3	C1	H5	129.934
C3	C2	C4	98.650	C3	C2	H6	129.934
C4	C1	H5	129.934	C4	C2	H6	129.934
H7	C3	H9	114.289	H8	C4	H10	114.289

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.083
2	C	-0.083
3	C	-0.225
4	C	-0.225
5	H	0.125
6	H	0.125
7	H	0.090
8	H	0.090
9	H	0.092
10	H	0.092

<r²>	62.556
(<r²>)^1/2	7.909

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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