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	hartrees
Energy at 0K	-155.933883
Energy at 298.15K	-155.940208
HF Energy	-155.933883
Nuclear repulsion energy	116.326380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3145	1.86
2	A₁	3201	3068	22.64
3	A₁	3085	2956	55.36
4	A₁	1526	1462	0.11
5	A₁	1313	1258	2.54
6	A₁	1109	1062	0.16
7	A₁	891	853	0.13
8	A₁	689	660	6.23
9	A₁	426	408	1.09
10	A₂	1177	1128	0.00
11	A₂	1067	1023	0.00
12	A₂	928	889	0.00
13	A₂	866	830	0.00
14	B₁	3268	3131	3.42
15	B₁	1172	1123	11.60
16	B₁	1122	1075	14.37
17	B₁	999	957	4.32
18	B₁	761	729	72.98
19	B₂	3204	3070	12.49
20	B₂	3089	2960	46.92
21	B₂	1482	1420	0.03
22	B₂	1332	1276	0.06
23	B₂	1106	1060	0.71
24	B₂	942	902	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	0.000	-0.319
C2	-0.745	0.000	-0.319
C3	0.000	1.133	0.314
C4	0.000	-1.133	0.314
H5	1.431	0.000	-1.158
H6	-1.431	0.000	-1.158
H7	0.000	2.084	-0.220
H8	0.000	-2.084	-0.220
H9	0.000	1.227	1.406
H10	0.000	-1.227	1.406

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4906	1.4968	1.4968	1.0833	2.3321	2.2159	2.2159	2.2445	2.2445
C2	1.4906		1.4968	1.4968	2.3321	1.0833	2.2159	2.2159	2.2445	2.2445
C3	1.4968	1.4968		2.2664	2.3448	2.3448	1.0913	3.2618	1.0960	2.6009
C4	1.4968	1.4968	2.2664		2.3448	2.3448	3.2618	1.0913	2.6009	1.0960
H5	1.0833	2.3321	2.3448	2.3448		2.8612	2.6964	2.6964	3.1824	3.1824
H6	2.3321	1.0833	2.3448	2.3448	2.8612		2.6964	2.6964	3.1824	3.1824
H7	2.2159	2.2159	1.0913	3.2618	2.6964	2.6964		4.1690	1.8386	3.6898
H8	2.2159	2.2159	3.2618	1.0913	2.6964	2.6964	4.1690		3.6898	1.8386
H9	2.2445	2.2445	1.0960	2.6009	3.1824	3.1824	1.8386	3.6898		2.4549
H10	2.2445	2.2445	2.6009	1.0960	3.1824	3.1824	3.6898	1.8386	2.4549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.137	C1	C2	C4	60.137
C1	C2	H6	129.241	C1	C3	C2	59.726
C1	C3	H7	116.916	C1	C3	H9	119.112
C1	C4	C2	59.726	C1	C4	H8	116.916
C1	C4	H10	119.112	C2	C1	C3	60.137
C2	C1	C4	60.137	C2	C1	H5	129.241
C2	C3	H7	116.916	C2	C3	H9	119.112
C2	C4	H8	116.916	C2	C4	H10	119.112
C3	C1	C4	98.411	C3	C1	H5	129.985
C3	C2	C4	98.411	C3	C2	H6	129.985
C4	C1	H5	129.985	C4	C2	H6	129.985
H7	C3	H9	114.408	H8	C4	H10	114.408

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.693
2	C	0.693
3	C	0.728
4	C	0.728
5	H	-0.526
6	H	-0.526
7	H	-0.466
8	H	-0.466
9	H	-0.430
10	H	-0.430

<r²>	62.653
(<r²>)^1/2	7.915

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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