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	hartrees
Energy at 0K	-137.972831
Energy at 298.15K
HF Energy	-137.972831
Nuclear repulsion energy	55.076583

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	2761	2522	30.35	71.74	0.00	0.00
2	A₁	2119	1936	131.13	16.11	0.19	0.33
3	A₁	1206	1101	0.38	18.20	0.57	0.73
4	A₁	831	759	31.23	8.48	0.31	0.48
5	E	2894	2644	3.94	62.00	0.75	0.86
5	E	2894	2644	3.94	62.00	0.75	0.86
6	E	1251	1143	0.20	18.94	0.75	0.86
6	E	1251	1143	0.20	18.94	0.75	0.86
7	E	883	807	9.97	0.06	0.75	0.86
7	E	883	807	9.97	0.06	0.75	0.86
8	E	295	269	1.75	0.08	0.75	0.86
8	E	295	269	1.75	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.359
C2	0.000	0.000	0.157
O3	0.000	0.000	1.363
H4	0.000	1.143	-1.685
H5	0.990	-0.572	-1.685
H6	-0.990	-0.572	-1.685

	B1	C2	O3	H4	H5	H6
B1		1.5163	2.7224	1.1888	1.1888	1.1888
C2	1.5163		1.2062	2.1681	2.1681	2.1681
O3	2.7224	1.2062		3.2557	3.2557	3.2557
H4	1.1888	2.1681	3.2557		1.9803	1.9803
H5	1.1888	2.1681	3.2557	1.9803		1.9803
H6	1.1888	2.1681	3.2557	1.9803	1.9803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.907
C2	B1	H5	105.907	C2	B1	H6	105.907
H4	B1	H5	112.788	H4	B1	H6	112.788
H5	B1	H6	112.788

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

using model chemistry: PBEPBE/STO-3G

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	-0.151
2	C	0.217
3	O	-0.037
4	H	-0.010
5	H	-0.010
6	H	-0.010

	x	y	z	Total
	0.000	0.000	2.076	2.076
CHELPG
AIM
ESP

<r²>	47.962
(<r²>)^1/2	6.925

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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