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	hartrees
Energy at 0K	-155.602628
Energy at 298.15K	-155.608995
HF Energy	-154.918730
Nuclear repulsion energy	116.643290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3128	1.40
2	A₁	3208	3040	26.40
3	A₁	3108	2944	47.10
4	A₁	1568	1486	0.04
5	A₁	1320	1251	2.74
6	A₁	1133	1074	0.07
7	A₁	879	833	0.00
8	A₁	695	658	5.05
9	A₁	431	409	0.98
10	A₂	1208	1145	0.00
11	A₂	1118	1059	0.00
12	A₂	940	891	0.00
13	A₂	874	828	0.00
14	B₁	3288	3116	2.58
15	B₁	1195	1132	14.89
16	B₁	1177	1115	4.61
17	B₁	1031	977	4.32
18	B₁	763	723	74.31
19	B₂	3209	3041	11.49
20	B₂	3112	2949	39.31
21	B₂	1532	1452	0.26
22	B₂	1344	1273	0.31
23	B₂	1127	1068	0.67
24	B₂	972	921	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	0.000	-0.320
C2	-0.745	0.000	-0.320
C3	0.000	1.130	0.315
C4	0.000	-1.130	0.315
H5	1.424	0.000	-1.154
H6	-1.424	0.000	-1.154
H7	0.000	2.077	-0.214
H8	0.000	-2.077	-0.214
H9	0.000	1.218	1.399
H10	0.000	-1.218	1.399

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4900	1.4951	1.4951	1.0751	2.3235	2.2089	2.2089	2.2354	2.2354
C2	1.4900		1.4951	1.4951	2.3235	1.0751	2.2089	2.2089	2.2354	2.2354
C3	1.4951	1.4951		2.2597	2.3371	2.3371	1.0845	3.2499	1.0880	2.5864
C4	1.4951	1.4951	2.2597		2.3371	2.3371	3.2499	1.0845	2.5864	1.0880
H5	1.0751	2.3235	2.3371	2.3371		2.8476	2.6879	2.6879	3.1673	3.1673
H6	2.3235	1.0751	2.3371	2.3371	2.8476		2.6879	2.6879	3.1673	3.1673
H7	2.2089	2.2089	1.0845	3.2499	2.6879	2.6879		4.1536	1.8273	3.6687
H8	2.2089	2.2089	3.2499	1.0845	2.6879	2.6879	4.1536		3.6687	1.8273
H9	2.2354	2.2354	1.0880	2.5864	3.1673	3.1673	1.8273	3.6687		2.4365
H10	2.2354	2.2354	2.5864	1.0880	3.1673	3.1673	3.6687	1.8273	2.4365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.113	C1	C2	C4	60.113
C1	C2	H6	129.153	C1	C3	C2	59.774
C1	C3	H7	116.916	C1	C3	H9	119.010
C1	C4	C2	59.774	C1	C4	H8	116.916
C1	C4	H10	119.010	C2	C1	C3	60.113
C2	C1	C4	60.113	C2	C1	H5	129.153
C2	C3	H7	116.916	C2	C3	H9	119.010
C2	C4	H8	116.916	C2	C4	H10	119.010
C3	C1	C4	98.175	C3	C1	H5	130.104
C3	C2	C4	98.175	C3	C2	H6	130.104
C4	C1	H5	130.104	C4	C2	H6	130.104
H7	C3	H9	114.514	H8	C4	H10	114.514

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for C4H6 (Bicyclo[1.1.0]butane)

using model chemistry: CCSD=FULL/TZVP

States and conformations

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