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	hartrees
Energy at 0K	-155.963683
Energy at 298.15K	-155.970048
HF Energy	-155.963683
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3277	1.37
2	A₁	3193	3193	20.77
3	A₁	3083	3083	53.19
4	A₁	1545	1545	0.20
5	A₁	1305	1305	2.46
6	A₁	1123	1123	0.22
7	A₁	893	893	0.10
8	A₁	715	715	6.53
9	A₁	448	448	1.00
10	A₂	1197	1197	0.00
11	A₂	1074	1074	0.00
12	A₂	936	936	0.00
13	A₂	864	864	0.00
14	B₁	3264	3264	3.18
15	B₁	1180	1180	13.48
16	B₁	1125	1125	13.82
17	B₁	1020	1020	5.31
18	B₁	759	759	71.53
19	B₂	3194	3194	12.27
20	B₂	3089	3089	42.11
21	B₂	1506	1506	0.06
22	B₂	1334	1334	0.12
23	B₂	1112	1112	0.99
24	B₂	964	964	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	0.000	-0.321
C2	-0.738	0.000	-0.321
C3	0.000	1.130	0.315
C4	0.000	-1.130	0.315
H5	1.428	0.000	-1.145
H6	-1.428	0.000	-1.145
H7	0.000	2.075	-0.215
H8	0.000	-2.075	-0.215
H9	0.000	1.221	1.399
H10	0.000	-1.221	1.399

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4764	1.4920	1.4920	1.0747	2.3174	2.2047	2.2047	2.2348	2.2348
C2	1.4764		1.4920	1.4920	2.3174	1.0747	2.2047	2.2047	2.2348	2.2348
C3	1.4920	1.4920		2.2600	2.3339	2.3339	1.0833	3.2483	1.0880	2.5891
C4	1.4920	1.4920	2.2600		2.3339	2.3339	3.2483	1.0833	2.5891	1.0880
H5	1.0747	2.3174	2.3339	2.3339		2.8552	2.6847	2.6847	3.1628	3.1628
H6	2.3174	1.0747	2.3339	2.3339	2.8552		2.6847	2.6847	3.1628	3.1628
H7	2.2047	2.2047	1.0833	3.2483	2.6847	2.6847		4.1495	1.8260	3.6700
H8	2.2047	2.2047	3.2483	1.0833	2.6847	2.6847	4.1495		3.6700	1.8260
H9	2.2348	2.2348	1.0880	2.5891	3.1628	3.1628	1.8260	3.6700		2.4424
H10	2.2348	2.2348	2.5891	1.0880	3.1628	3.1628	3.6700	1.8260	2.4424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.344	C1	C2	C4	60.344
C1	C2	H6	129.902	C1	C3	C2	59.312
C1	C3	H7	116.876	C1	C3	H9	119.213
C1	C4	C2	59.312	C1	C4	H8	116.876
C1	C4	H10	119.213	C2	C1	C3	60.344
C2	C1	C4	60.344	C2	C1	H5	129.902
C2	C3	H7	116.876	C2	C3	H9	119.213
C2	C4	H8	116.876	C2	C4	H10	119.213
C3	C1	C4	98.470	C3	C1	H5	130.109
C3	C2	C4	98.470	C3	C2	H6	130.109
C4	C1	H5	130.109	C4	C2	H6	130.109
H7	C3	H9	114.486	H8	C4	H10	114.486

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

using model chemistry: wB97X-D/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	-0.131
2	C	-0.131
3	C	0.088
4	C	0.088
5	H	0.062
6	H	0.062
7	H	0.001
8	H	0.001
9	H	-0.020
10	H	-0.020

<r²>	62.117
(<r²>)^1/2	7.881

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

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

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