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	hartrees
Energy at 0K	-139.938380
Energy at 298.15K	-139.940585
HF Energy	-139.938380
Nuclear repulsion energy	55.856884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2391	2391	1.13
2	A₁	2106	2106	431.20
3	A₁	1036	1036	0.01
4	A₁	758	758	20.33
5	E	2456	2456	37.45
5	E	2456	2456	37.46
6	E	1054	1054	0.24
6	E	1054	1054	0.24
7	E	783	783	4.59
7	E	783	783	4.59
8	E	295	295	3.48
8	E	295	295	3.48

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.348
C2	0.000	0.000	0.181
O3	0.000	0.000	1.333
H4	0.000	1.183	-1.670
H5	1.025	-0.592	-1.670
H6	-1.025	-0.592	-1.670

	B1	C2	O3	H4	H5	H6
B1		1.5297	2.6808	1.2264	1.2264	1.2264
C2	1.5297		1.1511	2.1972	2.1972	2.1972
O3	2.6808	1.1511		3.2272	3.2272	3.2272
H4	1.2264	2.1972	3.2272		2.0499	2.0499
H5	1.2264	2.1972	3.2272	2.0499		2.0499
H6	1.2264	2.1972	3.2272	2.0499	2.0499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.197
C2	B1	H5	105.197	C2	B1	H6	105.197
H4	B1	H5	113.386	H4	B1	H6	113.386
H5	B1	H6	113.386

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

using model chemistry: BLYP/cc-pCVDZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	B	-0.199
2	C	0.263
3	O	0.017
4	H	-0.027
5	H	-0.027
6	H	-0.027

	x	y	z	Total
	0.000	0.000	1.427	1.427
CHELPG
AIM
ESP

<r²>	48.417
(<r²>)^1/2	6.958

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

using model chemistry: BLYP/cc-pCVDZ

States and conformations

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