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	hartrees
Energy at 0K	-139.811489
Energy at 298.15K
HF Energy	-139.811489
Nuclear repulsion energy	56.080369

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	2401	2386	0.10	279.60	0.00	0.00
2	A₁	2114	2102	481.89	53.26	0.35	0.51
3	A₁	1025	1019	0.53	10.31	0.48	0.65
4	A₁	792	787	21.21	23.58	0.14	0.24
5	E	2479	2464	24.85	111.62	0.75	0.86
5	E	2479	2464	24.85	111.78	0.75	0.86
6	E	1039	1033	0.22	10.30	0.75	0.86
6	E	1039	1033	0.22	10.30	0.75	0.86
7	E	762	757	4.74	0.35	0.75	0.86
7	E	762	757	4.74	0.35	0.75	0.86
8	E	286	284	2.20	0.38	0.75	0.86
8	E	286	284	2.20	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.337
C2	0.000	0.000	0.175
O3	0.000	0.000	1.326
H4	0.000	1.182	-1.658
H5	1.024	-0.591	-1.658
H6	-1.024	-0.591	-1.658

	B1	C2	O3	H4	H5	H6
B1		1.5118	2.6637	1.2248	1.2248	1.2248
C2	1.5118		1.1519	2.1804	2.1804	2.1804
O3	2.6637	1.1519		3.2096	3.2096	3.2096
H4	1.2248	2.1804	3.2096		2.0476	2.0476
H5	1.2248	2.1804	3.2096	2.0476		2.0476
H6	1.2248	2.1804	3.2096	2.0476	2.0476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.159
C2	B1	H5	105.159	C2	B1	H6	105.159
H4	B1	H5	113.417	H4	B1	H6	113.417
H5	B1	H6	113.418

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	-1.972
2	C	0.380
3	O	-0.210
4	H	0.601
5	H	0.601
6	H	0.601

	x	y	z	Total
	0.000	0.000	1.053	1.053
CHELPG
AIM
ESP

<r²>	48.142
(<r²>)^1/2	6.938

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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