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	hartrees
Energy at 0K	-140.029139
Energy at 298.15K
HF Energy	-140.029139
Nuclear repulsion energy	56.680232

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	2464	2384	1.11	281.83	0.00	0.00
2	A₁	2206	2135	494.14	71.85	0.28	0.43
3	A₁	1092	1057	2.40	17.00	0.35	0.52
4	A₁	752	728	30.28	10.01	0.09	0.17
5	E	2526	2444	41.62	107.09	0.75	0.86
5	E	2526	2444	41.62	107.01	0.75	0.86
6	E	1115	1079	0.00	9.69	0.75	0.86
6	E	1115	1079	0.00	9.69	0.75	0.86
7	E	823	796	3.94	0.52	0.75	0.86
7	E	823	796	3.94	0.51	0.75	0.86
8	E	306	296	5.29	0.44	0.75	0.86
8	E	306	296	5.29	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.336
C2	0.000	0.000	0.184
O3	0.000	0.000	1.314
H4	0.000	1.165	-1.644
H5	1.009	-0.583	-1.644
H6	-1.009	-0.583	-1.644

	B1	C2	O3	H4	H5	H6
B1		1.5204	2.6498	1.2053	1.2053	1.2053
C2	1.5204		1.1294	2.1681	2.1681	2.1681
O3	2.6498	1.1294		3.1790	3.1790	3.1790
H4	1.2053	2.1681	3.1790		2.0183	2.0183
H5	1.2053	2.1681	3.1790	2.0183		2.0183
H6	1.2053	2.1681	3.1790	2.0183	2.0183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.800
C2	B1	H5	104.800	C2	B1	H6	104.800
H4	B1	H5	113.711	H4	B1	H6	113.711
H5	B1	H6	113.711

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

using model chemistry: B3LYPultrafine/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	0.729
2	C	0.112
3	O	-0.169
4	H	-0.224
5	H	-0.224
6	H	-0.224

	x	y	z	Total
	0.000	0.000	1.347	1.347
CHELPG
AIM
ESP

<r²>	47.711
(<r²>)^1/2	6.907

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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