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	hartrees
Energy at 0K	-139.999791
Energy at 298.15K
HF Energy	-139.999791
Nuclear repulsion energy	56.365147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2406	2406	0.58
2	A₁	2111	2111	466.87
3	A₁	1059	1059	0.09
4	A₁	764	764	24.83
5	E	2460	2460	32.76
5	E	2458	2458	32.79
6	E	1078	1078	0.03
6	E	1077	1077	0.03
7	E	797	797	3.81
7	E	796	796	3.86
8	E	300	300	3.53
8	E	299	299	3.51

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.336
C2	0.000	0.000	0.179
O3	0.000	0.000	1.322
H4	0.000	1.168	-1.657
H5	1.012	-0.584	-1.657
H6	-1.012	-0.584	-1.657

	B1	C2	O3	H4	H5	H6
B1		1.5154	2.6575	1.2115	1.2115	1.2115
C2	1.5154		1.1421	2.1762	2.1762	2.1762
O3	2.6575	1.1421		3.1990	3.1990	3.1990
H4	1.2115	2.1762	3.1990		2.0236	2.0236
H5	1.2115	2.1762	3.1990	2.0236		2.0236
H6	1.2115	2.1762	3.1990	2.0236	2.0236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.343
C2	B1	H5	105.343	C2	B1	H6	105.343
H4	B1	H5	113.265	H4	B1	H6	113.265
H5	B1	H6	113.265

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

using model chemistry: BLYP/cc-pCVQZ

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	-0.224
2	C	0.308
3	O	-0.073
4	H	-0.004
5	H	-0.003
6	H	-0.003

	x	y	z	Total
	0.000	0.000	1.195	1.195
CHELPG
AIM
ESP

<r²>	47.989
(<r²>)^1/2	6.927

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

using model chemistry: BLYP/cc-pCVQZ

States and conformations

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