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	hartrees
Energy at 0K	-155.930806
Energy at 298.15K	-155.937153
HF Energy	-155.930806
Nuclear repulsion energy	116.755957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3139	1.32
2	A₁	3199	3054	19.79
3	A₁	3088	2948	48.73
4	A₁	1538	1468	0.10
5	A₁	1323	1263	1.44
6	A₁	1119	1068	0.00
7	A₁	910	869	0.86
8	A₁	709	677	7.77
9	A₁	428	408	1.06
10	A₂	1182	1129	0.00
11	A₂	1085	1036	0.00
12	A₂	942	900	0.00
13	A₂	866	827	0.00
14	B₁	3274	3125	4.99
15	B₁	1186	1132	12.70
16	B₁	1140	1089	9.45
17	B₁	1016	970	2.49
18	B₁	776	741	61.23
19	B₂	3201	3056	11.84
20	B₂	3092	2952	42.84
21	B₂	1492	1425	0.07
22	B₂	1336	1276	0.04
23	B₂	1113	1062	0.81
24	B₂	953	910	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	0.000	-0.323
C2	-0.740	0.000	-0.323
C3	0.000	1.129	0.315
C4	0.000	-1.129	0.315
H5	1.439	0.000	-1.142
H6	-1.439	0.000	-1.142
H7	0.000	2.078	-0.213
H8	0.000	-2.078	-0.213
H9	0.000	1.220	1.403
H10	0.000	-1.220	1.403

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4793	1.4929	1.4929	1.0770	2.3278	2.2087	2.2087	2.2395	2.2395
C2	1.4793		1.4929	1.4929	2.3278	1.0770	2.2087	2.2087	2.2395	2.2395
C3	1.4929	1.4929		2.2572	2.3387	2.3387	1.0866	3.2500	1.0912	2.5884
C4	1.4929	1.4929	2.2572		2.3387	2.3387	3.2500	1.0866	2.5884	1.0912
H5	1.0770	2.3278	2.3387	2.3387		2.8790	2.6934	2.6934	3.1681	3.1681
H6	2.3278	1.0770	2.3387	2.3387	2.8790		2.6934	2.6934	3.1681	3.1681
H7	2.2087	2.2087	1.0866	3.2500	2.6934	2.6934		4.1564	1.8291	3.6729
H8	2.2087	2.2087	3.2500	1.0866	2.6934	2.6934	4.1564		3.6729	1.8291
H9	2.2395	2.2395	1.0912	2.5884	3.1681	3.1681	1.8291	3.6729		2.4406
H10	2.2395	2.2395	2.5884	1.0912	3.1681	3.1681	3.6729	1.8291	2.4406

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.301	C1	C2	C4	60.301
C1	C2	H6	130.526	C1	C3	C2	59.398
C1	C3	H7	116.922	C1	C3	H9	119.329
C1	C4	C2	59.398	C1	C4	H8	116.922
C1	C4	H10	119.329	C2	C1	C3	60.301
C2	C1	C4	60.301	C2	C1	H5	130.526
C2	C3	H7	116.922	C2	C3	H9	119.329
C2	C4	H8	116.922	C2	C4	H10	119.329
C3	C1	C4	98.224	C3	C1	H5	130.324
C3	C2	C4	98.224	C3	C2	H6	130.324
C4	C1	H5	130.324	C4	C2	H6	130.324
H7	C3	H9	114.258	H8	C4	H10	114.258

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.101
2	C	-0.101
3	C	-0.306
4	C	-0.306
5	H	0.143
6	H	0.143
7	H	0.136
8	H	0.136
9	H	0.128
10	H	0.128

<r²>	61.920
(<r²>)^1/2	7.869

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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