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	hartrees
Energy at 0K	-139.830140
Energy at 298.15K
HF Energy	-139.830140
Nuclear repulsion energy	56.322241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2399	2374	0.07	201.21	0.00	0.00
2	A₁	2142	2120	470.80	45.35	0.38	0.55
3	A₁	1033	1022	1.04	12.85	0.72	0.84
4	A₁	793	784	21.29	16.62	0.21	0.35
5	E	2470	2444	25.91	113.97	0.75	0.86
5	E	2470	2444	25.91	113.97	0.75	0.86
6	E	1055	1044	0.33	19.76	0.75	0.86
6	E	1055	1044	0.33	19.76	0.75	0.86
7	E	782	774	5.41	0.03	0.75	0.86
7	E	782	774	5.41	0.03	0.75	0.86
8	E	298	295	3.20	0.30	0.75	0.86
8	E	298	295	3.20	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.332
C2	0.000	0.000	0.176
O3	0.000	0.000	1.321
H4	0.000	1.174	-1.656
H5	1.017	-0.587	-1.656
H6	-1.017	-0.587	-1.656

	B1	C2	O3	H4	H5	H6
B1		1.5086	2.6538	1.2181	1.2181	1.2181
C2	1.5086		1.1452	2.1762	2.1762	2.1762
O3	2.6538	1.1452		3.2006	3.2006	3.2006
H4	1.2181	2.1762	3.2006		2.0339	2.0339
H5	1.2181	2.1762	3.2006	2.0339		2.0339
H6	1.2181	2.1762	3.2006	2.0339	2.0339

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.407
C2	B1	H5	105.407	C2	B1	H6	105.407
H4	B1	H5	113.211	H4	B1	H6	113.211
H5	B1	H6	113.211

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.403
2	C	0.238
3	O	-0.094
4	H	0.086
5	H	0.086
6	H	0.086

	x	y	z	Total
	0.000	0.000	1.282	1.282
CHELPG
AIM
ESP

<r²>	47.860
(<r²>)^1/2	6.918

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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