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	hartrees
Energy at 0K	-139.930407
Energy at 298.15K
HF Energy	-139.753368
Nuclear repulsion energy	56.595090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2487	2487	1.48
2	A₁	2180	2180	401.76
3	A₁	1106	1106	6.36
4	A₁	734	734	33.49
5	E	2557	2557	46.76
5	E	2557	2557	46.76
6	E	1136	1136	0.03
6	E	1136	1136	0.03
7	E	831	831	3.08
7	E	831	831	3.08
8	E	307	307	6.20
8	E	307	307	6.21

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.343
C2	0.000	0.000	0.186
O3	0.000	0.000	1.316
H4	0.000	1.164	-1.642
H5	1.008	-0.582	-1.642
H6	-1.008	-0.582	-1.642

	B1	C2	O3	H4	H5	H6
B1		1.5292	2.6594	1.2022	1.2022	1.2022
C2	1.5292		1.1302	2.1674	2.1674	2.1674
O3	2.6594	1.1302		3.1791	3.1791	3.1791
H4	1.2022	2.1674	3.1791		2.0169	2.0169
H5	1.2022	2.1674	3.1791	2.0169		2.0169
H6	1.2022	2.1674	3.1791	2.0169	2.0169

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.393
C2	B1	H5	104.393	C2	B1	H6	104.393
H4	B1	H5	114.036	H4	B1	H6	114.036
H5	B1	H6	114.036

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

using model chemistry: B2PLYP/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	-0.304
2	C	0.324
3	O	-0.051
4	H	0.011
5	H	0.011
6	H	0.011

	x	y	z	Total
	0.000	0.000	1.631	1.631
CHELPG
AIM
ESP

<r²>	47.872
(<r²>)^1/2	6.919

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

using model chemistry: B2PLYP/cc-pCVQZ

States and conformations

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