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	hartrees
Energy at 0K	-139.255519
Energy at 298.15K	-139.257690
HF Energy	-139.255519
Nuclear repulsion energy	57.012902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2423	2400	2.82
2	A₁	2184	2163	520.35
3	A₁	1041	1031	7.88
4	A₁	824	817	15.39
5	E	2506	2483	9.45
5	E	2506	2483	9.45
6	E	1026	1016	0.64
6	E	1026	1016	0.64
7	E	756	749	9.43
7	E	756	749	9.43
8	E	289	286	1.04
8	E	289	286	1.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.308
C2	0.000	0.000	0.167
O3	0.000	0.000	1.304
H4	0.000	1.169	-1.631
H5	1.012	-0.584	-1.631
H6	-1.012	-0.584	-1.631

	B1	C2	O3	H4	H5	H6
B1		1.4744	2.6111	1.2126	1.2126	1.2126
C2	1.4744		1.1367	2.1444	2.1444	2.1444
O3	2.6111	1.1367		3.1587	3.1587	3.1587
H4	1.2126	2.1444	3.1587		2.0243	2.0243
H5	1.2126	2.1444	3.1587	2.0243		2.0243
H6	1.2126	2.1444	3.1587	2.0243	2.0243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.471
C2	B1	H5	105.471	C2	B1	H6	105.471
H4	B1	H5	113.158	H4	B1	H6	113.158
H5	B1	H6	113.158

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

using model chemistry: LSDA/aug-cc-pVTZ

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	0.686
2	C	0.100
3	O	-0.169
4	H	-0.206
5	H	-0.206
6	H	-0.206

	x	y	z	Total
	0.000	0.000	0.857	0.857
CHELPG
AIM
ESP

<r²>	46.733
(<r²>)^1/2	6.836

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

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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