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	hartrees
Energy at 0K	-155.761311
Energy at 298.15K	-155.767668
HF Energy	-155.761311
Nuclear repulsion energy	116.635886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3138	2.11
2	A₁	3206	3055	21.48
3	A₁	3098	2953	53.67
4	A₁	1561	1487	0.20
5	A₁	1335	1273	1.30
6	A₁	1128	1075	0.00
7	A₁	910	868	0.89
8	A₁	704	671	9.01
9	A₁	428	408	1.42
10	A₂	1198	1142	0.00
11	A₂	1095	1043	0.00
12	A₂	950	905	0.00
13	A₂	879	838	0.00
14	B₁	3279	3125	5.65
15	B₁	1198	1142	13.91
16	B₁	1150	1096	10.78
17	B₁	1019	972	2.62
18	B₁	784	748	69.06
19	B₂	3208	3058	13.83
20	B₂	3101	2956	41.34
21	B₂	1517	1446	0.14
22	B₂	1355	1291	0.04
23	B₂	1126	1073	0.70
24	B₂	963	918	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.742	0.000	-0.319
C2	-0.742	0.000	-0.319
C3	0.000	1.130	0.313
C4	0.000	-1.130	0.313
H5	1.431	0.000	-1.152
H6	-1.431	0.000	-1.152
H7	0.000	2.081	-0.219
H8	0.000	-2.081	-0.219
H9	0.000	1.229	1.403
H10	0.000	-1.229	1.403

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4846	1.4923	1.4923	1.0810	2.3274	2.2112	2.2112	2.2416	2.2416
C2	1.4846		1.4923	1.4923	2.3274	1.0810	2.2112	2.2112	2.2416	2.2416
C3	1.4923	1.4923		2.2600	2.3390	2.3390	1.0895	3.2544	1.0944	2.5984
C4	1.4923	1.4923	2.2600		2.3390	2.3390	3.2544	1.0895	2.5984	1.0944
H5	1.0810	2.3274	2.3390	2.3390		2.8616	2.6918	2.6918	3.1758	3.1758
H6	2.3274	1.0810	2.3390	2.3390	2.8616		2.6918	2.6918	3.1758	3.1758
H7	2.2112	2.2112	1.0895	3.2544	2.6918	2.6918		4.1611	1.8323	3.6856
H8	2.2112	2.2112	3.2544	1.0895	2.6918	2.6918	4.1611		3.6856	1.8323
H9	2.2416	2.2416	1.0944	2.5984	3.1758	3.1758	1.8323	3.6856		2.4575
H10	2.2416	2.2416	2.5984	1.0944	3.1758	3.1758	3.6856	1.8323	2.4575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.172	C1	C2	C4	60.172
C1	C2	H6	129.561	C1	C3	C2	59.657
C1	C3	H7	116.987	C1	C3	H9	119.335
C1	C4	C2	59.657	C1	C4	H8	116.987
C1	C4	H10	119.335	C2	C1	C3	60.172
C2	C1	C4	60.172	C2	C1	H5	129.561
C2	C3	H7	116.987	C2	C3	H9	119.335
C2	C4	H8	116.987	C2	C4	H10	119.335
C3	C1	C4	98.439	C3	C1	H5	130.028
C3	C2	C4	98.439	C3	C2	H6	130.028
C4	C1	H5	130.028	C4	C2	H6	130.028
H7	C3	H9	114.077	H8	C4	H10	114.077

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

using model chemistry: PBE1PBE/6-31G**

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	-0.139
2	C	-0.139
3	C	-0.385
4	C	-0.385
5	H	0.182
6	H	0.182
7	H	0.174
8	H	0.174
9	H	0.168
10	H	0.168

<r²>	62.091
(<r²>)^1/2	7.880

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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