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	hartrees
Energy at 0K	-156.018639
Energy at 298.15K	-156.024950
HF Energy	-156.018639
Nuclear repulsion energy	116.640321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3140	2.11
2	A₁	3156	3058	21.16
3	A₁	3050	2955	59.39
4	A₁	1531	1483	0.08
5	A₁	1297	1256	2.41
6	A₁	1111	1076	0.19
7	A₁	868	841	0.04
8	A₁	698	676	6.01
9	A₁	424	411	0.99
10	A₂	1184	1147	0.00
11	A₂	1084	1050	0.00
12	A₂	924	896	0.00
13	A₂	847	820	0.00
14	B₁	3229	3128	3.94
15	B₁	1168	1132	13.86
16	B₁	1136	1101	13.75
17	B₁	1014	982	4.76
18	B₁	744	721	67.70
19	B₂	3158	3060	13.96
20	B₂	3054	2959	45.49
21	B₂	1495	1448	0.01
22	B₂	1313	1272	0.15
23	B₂	1104	1070	0.64
24	B₂	955	926	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.742	0.000	-0.318
C2	-0.742	0.000	-0.318
C3	0.000	1.134	0.313
C4	0.000	-1.134	0.313
H5	1.425	0.000	-1.148
H6	-1.425	0.000	-1.148
H7	0.000	2.078	-0.219
H8	0.000	-2.078	-0.219
H9	0.000	1.231	1.397
H10	0.000	-1.231	1.397

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4846	1.4952	1.4952	1.0751	2.3211	2.2091	2.2091	2.2375	2.2375
C2	1.4846		1.4952	1.4952	2.3211	1.0751	2.2091	2.2091	2.2375	2.2375
C3	1.4952	1.4952		2.2688	2.3350	2.3350	1.0833	3.2564	1.0882	2.6020
C4	1.4952	1.4952	2.2688		2.3350	2.3350	3.2564	1.0833	2.6020	1.0882
H5	1.0751	2.3211	2.3350	2.3350		2.8505	2.6859	2.6859	3.1659	3.1659
H6	2.3211	1.0751	2.3350	2.3350	2.8505		2.6859	2.6859	3.1659	3.1659
H7	2.2091	2.2091	1.0833	3.2564	2.6859	2.6859		4.1565	1.8243	3.6826
H8	2.2091	2.2091	3.2564	1.0833	2.6859	2.6859	4.1565		3.6826	1.8243
H9	2.2375	2.2375	1.0882	2.6020	3.1659	3.1659	1.8243	3.6826		2.4621
H10	2.2375	2.2375	2.6020	1.0882	3.1659	3.1659	3.6826	1.8243	2.4621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.234	C1	C2	C4	60.234
C1	C2	H6	129.440	C1	C3	C2	59.532
C1	C3	H7	117.000	C1	C3	H9	119.176
C1	C4	C2	59.532	C1	C4	H8	117.000
C1	C4	H10	119.176	C2	C1	C3	60.234
C2	C1	C4	60.234	C2	C1	H5	129.440
C2	C3	H7	117.000	C2	C3	H9	119.176
C2	C4	H8	117.000	C2	C4	H10	119.176
C3	C1	C4	98.700	C3	C1	H5	129.875
C3	C2	C4	98.700	C3	C2	H6	129.875
C4	C1	H5	129.875	C4	C2	H6	129.875
H7	C3	H9	114.301	H8	C4	H10	114.301

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.509
2	C	-0.509
3	C	-0.702
4	C	-0.702
5	H	0.482
6	H	0.482
7	H	0.397
8	H	0.397
9	H	0.332
10	H	0.332

<r²>	62.594
(<r²>)^1/2	7.912

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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