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	hartrees
Energy at 0K	-139.836357
Energy at 298.15K
HF Energy	-139.693433
Nuclear repulsion energy	56.138252

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	2513	2513	3.06	236.37	0.00	0.00
2	A₁	2171	2171	411.01	108.96	0.29	0.45
3	A₁	1109	1109	5.74	26.79	0.54	0.70
4	A₁	726	726	32.40	3.41	0.11	0.20
5	E	2586	2586	53.62	121.61	0.75	0.86
5	E	2586	2586	53.62	121.61	0.75	0.86
6	E	1140	1140	0.11	16.52	0.75	0.86
6	E	1140	1140	0.11	16.52	0.75	0.86
7	E	833	833	2.01	0.14	0.75	0.86
7	E	833	833	2.01	0.14	0.75	0.86
8	E	303	303	8.37	0.24	0.75	0.86
8	E	303	303	8.37	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.354
C2	0.000	0.000	0.184
O3	0.000	0.000	1.328
H4	0.000	1.167	-1.653
H5	1.011	-0.583	-1.653
H6	-1.011	-0.583	-1.653

	B1	C2	O3	H4	H5	H6
B1		1.5387	2.6823	1.2045	1.2045	1.2045
C2	1.5387		1.1436	2.1766	2.1766	2.1766
O3	2.6823	1.1436		3.2013	3.2013	3.2013
H4	1.2045	2.1766	3.2013		2.0211	2.0211
H5	1.2045	2.1766	3.2013	2.0211		2.0211
H6	1.2045	2.1766	3.2013	2.0211	2.0211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.359
C2	B1	H5	104.359	C2	B1	H6	104.359
H4	B1	H5	114.063	H4	B1	H6	114.063
H5	B1	H6	114.063

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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	-0.146
2	C	0.364
3	O	-0.189
4	H	-0.010
5	H	-0.010
6	H	-0.010

	x	y	z	Total
	0.000	0.000	1.635	1.635
CHELPG
AIM
ESP

<r²>	48.554
(<r²>)^1/2	6.968

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

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