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	hartrees
Energy at 0K	-139.806761
Energy at 298.15K
HF Energy	-139.806761
Nuclear repulsion energy	56.327190

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	2424	2399	0.03	166.96	0.00	0.00
2	A₁	2147	2125	420.24	40.79	0.27	0.42
3	A₁	1045	1035	0.75	13.18	0.69	0.82
4	A₁	800	792	21.06	16.67	0.26	0.41
5	E	2499	2474	19.45	96.15	0.75	0.86
5	E	2499	2474	19.45	96.15	0.75	0.86
6	E	1061	1050	0.12	19.53	0.75	0.86
6	E	1061	1050	0.12	19.53	0.75	0.86
7	E	784	776	7.80	0.05	0.75	0.86
7	E	784	776	7.80	0.05	0.75	0.86
8	E	298	295	2.30	0.20	0.75	0.86
8	E	298	295	2.30	0.20	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.332
C2	0.000	0.000	0.174
O3	0.000	0.000	1.321
H4	0.000	1.175	-1.651
H5	1.017	-0.587	-1.651
H6	-1.017	-0.587	-1.651

	B1	C2	O3	H4	H5	H6
B1		1.5057	2.6530	1.2173	1.2173	1.2173
C2	1.5057		1.1472	2.1700	2.1700	2.1700
O3	2.6530	1.1472		3.1955	3.1955	3.1955
H4	1.2173	2.1700	3.1955		2.0350	2.0350
H5	1.2173	2.1700	3.1955	2.0350		2.0350
H6	1.2173	2.1700	3.1955	2.0350	2.0350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.175
C2	B1	H5	105.175	C2	B1	H6	105.175
H4	B1	H5	113.405	H4	B1	H6	113.405
H5	B1	H6	113.405

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.436
2	C	0.462
3	O	-0.092
4	H	0.022
5	H	0.022
6	H	0.022

	x	y	z	Total
	0.000	0.000	1.237	1.237
CHELPG
AIM
ESP

<r²>	47.418
(<r²>)^1/2	6.886

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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