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	hartrees
Energy at 0K	-139.267223
Energy at 298.15K
HF Energy	-139.267223
Nuclear repulsion energy	57.071911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2420	2420	2.62
2	A₁	2188	2188	514.75
3	A₁	1042	1042	8.05
4	A₁	825	825	15.48
5	E	2503	2503	9.25
5	E	2503	2503	9.25
6	E	1026	1026	0.61
6	E	1026	1026	0.61
7	E	757	757	9.68
7	E	757	757	9.68
8	E	289	289	1.09
8	E	289	289	1.09

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.306
C2	0.000	0.000	0.167
O3	0.000	0.000	1.302
H4	0.000	1.168	-1.630
H5	1.012	-0.584	-1.630
H6	-1.012	-0.584	-1.630

	B1	C2	O3	H4	H5	H6
B1		1.4737	2.6085	1.2121	1.2121	1.2121
C2	1.4737		1.1348	2.1435	2.1435	2.1435
O3	2.6085	1.1348		3.1561	3.1561	3.1561
H4	1.2121	2.1435	3.1561		2.0233	2.0233
H5	1.2121	2.1435	3.1561	2.0233		2.0233
H6	1.2121	2.1435	3.1561	2.0233	2.0233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.480
C2	B1	H5	105.480	C2	B1	H6	105.480
H4	B1	H5	113.151	H4	B1	H6	113.151
H5	B1	H6	113.151

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

using model chemistry: LSDA/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	-0.459
2	C	0.324
3	O	-0.052
4	H	0.062
5	H	0.062
6	H	0.062

	x	y	z	Total
	0.000	0.000	0.889	0.889
CHELPG
AIM
ESP

<r²>	46.652
(<r²>)^1/2	6.830

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

using model chemistry: LSDA/cc-pCVQZ

States and conformations

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