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	hartrees
Energy at 0K	-155.778680
Energy at 298.15K	-155.785004
HF Energy	-155.778680
Nuclear repulsion energy	116.321290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3153	1.39
2	A₁	3198	3075	21.77
3	A₁	3080	2962	54.27
4	A₁	1521	1463	0.14
5	A₁	1314	1264	2.65
6	A₁	1106	1064	0.14
7	A₁	896	862	0.18
8	A₁	689	662	6.35
9	A₁	427	410	1.07
10	A₂	1173	1128	0.00
11	A₂	1064	1023	0.00
12	A₂	929	893	0.00
13	A₂	867	833	0.00
14	B₁	3264	3139	2.88
15	B₁	1171	1126	11.39
16	B₁	1118	1075	15.02
17	B₁	996	957	4.30
18	B₁	764	735	72.59
19	B₂	3201	3078	11.43
20	B₂	3085	2966	44.70
21	B₂	1475	1419	0.06
22	B₂	1332	1281	0.03
23	B₂	1104	1061	0.77
24	B₂	938	902	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	0.000	-0.320
C2	-0.745	0.000	-0.320
C3	0.000	1.132	0.315
C4	0.000	-1.132	0.315
H5	1.432	0.000	-1.159
H6	-1.432	0.000	-1.159
H7	0.000	2.086	-0.219
H8	0.000	-2.086	-0.219
H9	0.000	1.224	1.408
H10	0.000	-1.224	1.408

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4900	1.4966	1.4966	1.0845	2.3330	2.2169	2.2169	2.2446	2.2446
C2	1.4900		1.4966	1.4966	2.3330	1.0845	2.2169	2.2169	2.2446	2.2446
C3	1.4966	1.4966		2.2649	2.3460	2.3460	1.0925	3.2620	1.0973	2.5977
C4	1.4966	1.4966	2.2649		2.3460	2.3460	3.2620	1.0925	2.5977	1.0973
H5	1.0845	2.3330	2.3460	2.3460		2.8635	2.6986	2.6986	3.1840	3.1840
H6	2.3330	1.0845	2.3460	2.3460	2.8635		2.6986	2.6986	3.1840	3.1840
H7	2.2169	2.2169	1.0925	3.2620	2.6986	2.6986		4.1711	1.8415	3.6879
H8	2.2169	2.2169	3.2620	1.0925	2.6986	2.6986	4.1711		3.6879	1.8415
H9	2.2446	2.2446	1.0973	2.5977	3.1840	3.1840	1.8415	3.6879		2.4478
H10	2.2446	2.2446	2.5977	1.0973	3.1840	3.1840	3.6879	1.8415	2.4478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.145	C1	C2	C4	60.145
C1	C2	H6	129.289	C1	C3	C2	59.709
C1	C3	H7	116.935	C1	C3	H9	119.040
C1	C4	C2	59.709	C1	C4	H8	116.935
C1	C4	H10	119.040	C2	C1	C3	60.145
C2	C1	C4	60.145	C2	C1	H5	129.289
C2	C3	H7	116.935	C2	C3	H9	119.040
C2	C4	H8	116.935	C2	C4	H10	119.040
C3	C1	C4	98.344	C3	C1	H5	130.035
C3	C2	C4	98.344	C3	C2	H6	130.035
C4	C1	H5	130.035	C4	C2	H6	130.035
H7	C3	H9	114.479	H8	C4	H10	114.479

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

using model chemistry: PBE1PBE/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	0.696
2	C	0.696
3	C	0.761
4	C	0.761
5	H	-0.539
6	H	-0.539
7	H	-0.479
8	H	-0.479
9	H	-0.439
10	H	-0.439

<r²>	62.691
(<r²>)^1/2	7.918

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

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

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