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	hartrees
Energy at 0K	-156.017995
Energy at 298.15K	-156.024306
HF Energy	-156.017995
Nuclear repulsion energy	116.644391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3140	2.06
2	A₁	3156	3057	21.24
3	A₁	3050	2955	59.17
4	A₁	1530	1483	0.08
5	A₁	1297	1257	2.29
6	A₁	1111	1076	0.19
7	A₁	869	842	0.07
8	A₁	699	677	5.92
9	A₁	425	411	1.00
10	A₂	1184	1147	0.00
11	A₂	1083	1049	0.00
12	A₂	925	896	0.00
13	A₂	847	820	0.00
14	B₁	3228	3128	4.45
15	B₁	1169	1132	13.82
16	B₁	1136	1101	13.53
17	B₁	1014	982	4.64
18	B₁	745	722	67.65
19	B₂	3158	3059	14.30
20	B₂	3054	2958	46.10
21	B₂	1494	1448	0.01
22	B₂	1313	1272	0.14
23	B₂	1104	1070	0.69
24	B₂	955	926	0.34

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	1.426	0.000	-1.148
H6	-1.426	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		1.4842	1.4952	1.4952	1.0751	2.3214	2.2089	2.2089	2.2376	2.2376
C2	1.4842		1.4952	1.4952	2.3214	1.0751	2.2089	2.2089	2.2376	2.2376
C3	1.4952	1.4952		2.2686	2.3352	2.3352	1.0833	3.2561	1.0882	2.6017
C4	1.4952	1.4952	2.2686		2.3352	2.3352	3.2561	1.0833	2.6017	1.0882
H5	1.0751	2.3214	2.3352	2.3352		2.8521	2.6861	2.6861	3.1659	3.1659
H6	2.3214	1.0751	2.3352	2.3352	2.8521		2.6861	2.6861	3.1659	3.1659
H7	2.2089	2.2089	1.0833	3.2561	2.6861	2.6861		4.1563	1.8243	3.6824
H8	2.2089	2.2089	3.2561	1.0833	2.6861	2.6861	4.1563		3.6824	1.8243
H9	2.2376	2.2376	1.0882	2.6017	3.1659	3.1659	1.8243	3.6824		2.4617
H10	2.2376	2.2376	2.6017	1.0882	3.1659	3.1659	3.6824	1.8243	2.4617

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.243	C1	C2	C4	60.243
C1	C2	H6	129.509	C1	C3	C2	59.513
C1	C3	H7	116.989	C1	C3	H9	119.193
C1	C4	C2	59.513	C1	C4	H8	116.989
C1	C4	H10	119.193	C2	C1	C3	60.243
C2	C1	C4	60.243	C2	C1	H5	129.509
C2	C3	H7	116.989	C2	C3	H9	119.193
C2	C4	H8	116.989	C2	C4	H10	119.193
C3	C1	C4	98.686	C3	C1	H5	129.897
C3	C2	C4	98.686	C3	C2	H6	129.897
C4	C1	H5	129.897	C4	C2	H6	129.897
H7	C3	H9	114.300	H8	C4	H10	114.300

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

using model chemistry: B3LYP/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	-0.156
2	C	-0.156
3	C	-0.161
4	C	-0.161
5	H	0.136
6	H	0.136
7	H	0.105
8	H	0.105
9	H	0.075
10	H	0.075

<r²>	62.561
(<r²>)^1/2	7.910

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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