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	hartrees
Energy at 0K	-139.946057
Energy at 298.15K
HF Energy	-139.946057
Nuclear repulsion energy	56.654847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2449	2358	1.09
2	A₁	2232	2149	504.39
3	A₁	1074	1034	0.46
4	A₁	774	745	29.29
5	E	2524	2430	38.40
5	E	2524	2430	38.41
6	E	1102	1061	0.10
6	E	1102	1061	0.10
7	E	817	786	4.57
7	E	817	786	4.57
8	E	307	296	6.09
8	E	307	296	6.09

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.334
C2	0.000	0.000	0.183
O3	0.000	0.000	1.313
H4	0.000	1.170	-1.643
H5	1.014	-0.585	-1.643
H6	-1.014	-0.585	-1.643

	B1	C2	O3	H4	H5	H6
B1		1.5168	2.6474	1.2106	1.2106	1.2106
C2	1.5168		1.1306	2.1689	2.1689	2.1689
O3	2.6474	1.1306		3.1798	3.1798	3.1798
H4	1.2106	2.1689	3.1798		2.0272	2.0272
H5	1.2106	2.1689	3.1798	2.0272		2.0272
H6	1.2106	2.1689	3.1798	2.0272	2.0272

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.797
C2	B1	H5	104.797	C2	B1	H6	104.797
H4	B1	H5	113.713	H4	B1	H6	113.713
H5	B1	H6	113.713

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

using model chemistry: B3PW91/6-311G*

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	0.277
3	O	-0.123
4	H	0.083
5	H	0.083
6	H	0.083

	x	y	z	Total
	0.000	0.000	1.459	1.459
CHELPG
AIM
ESP

<r²>	47.612
(<r²>)^1/2	6.900

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

using model chemistry: B3PW91/6-311G*

States and conformations

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