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	hartrees
Energy at 0K	-139.865580
Energy at 298.15K
HF Energy	-139.203353
Nuclear repulsion energy	56.535478

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.352
C2	0.000	0.000	0.189
O3	0.000	0.000	1.317
H4	0.000	1.167	-1.638
H5	1.011	-0.584	-1.638
H6	-1.011	-0.584	-1.638

	B1	C2	O3	H4	H5	H6
B1		1.5408	2.6686	1.2020	1.2020	1.2020
C2	1.5408		1.1277	2.1685	2.1685	2.1685
O3	2.6686	1.1277		3.1774	3.1774	3.1774
H4	1.2020	2.1685	3.1774		2.0219	2.0219
H5	1.2020	2.1685	3.1774	2.0219		2.0219
H6	1.2020	2.1685	3.1774	2.0219	2.0219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.797
C2	B1	H5	103.797	C2	B1	H6	103.797
H4	B1	H5	114.499	H4	B1	H6	114.499
H5	B1	H6	114.499

All results from a given calculation for BH₃CO (Borane carbonyl)

using model chemistry: CCSD(T)=FULL/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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All results from a given calculation for BH3CO (Borane carbonyl)

using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ

States and conformations

All results from a given calculation for BH₃CO (Borane carbonyl)