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	hartrees
Energy at 0K	-139.812409
Energy at 298.15K
HF Energy	-139.812409
Nuclear repulsion energy	56.099460

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	2399	2399	0.05	288.27	0.00	0.00
2	A₁	2116	2116	480.39	53.26	0.33	0.49
3	A₁	1024	1024	0.54	10.75	0.48	0.65
4	A₁	790	790	21.22	24.07	0.13	0.24
5	E	2477	2477	24.72	113.60	0.75	0.86
5	E	2477	2477	24.72	113.71	0.75	0.86
6	E	1039	1039	0.23	10.57	0.75	0.86
6	E	1039	1039	0.23	10.58	0.75	0.86
7	E	763	763	4.82	0.27	0.75	0.86
7	E	763	763	4.82	0.27	0.75	0.86
8	E	285	285	2.13	0.38	0.75	0.86
8	E	285	285	2.13	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.337
C2	0.000	0.000	0.174
O3	0.000	0.000	1.326
H4	0.000	1.182	-1.656
H5	1.023	-0.591	-1.656
H6	-1.023	-0.591	-1.656

	B1	C2	O3	H4	H5	H6
B1		1.5115	2.6631	1.2239	1.2239	1.2239
C2	1.5115		1.1516	2.1788	2.1788	2.1788
O3	2.6631	1.1516		3.2078	3.2078	3.2078
H4	1.2239	2.1788	3.2078		2.0466	2.0466
H5	1.2239	2.1788	3.2078	2.0466		2.0466
H6	1.2239	2.1788	3.2078	2.0466	2.0466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.113
C2	B1	H5	105.113	C2	B1	H6	105.113
H4	B1	H5	113.455	H4	B1	H6	113.455
H5	B1	H6	113.455

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

using model chemistry: PBEPBE/daug-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	-2.435
2	C	0.832
3	O	-0.467
4	H	0.690
5	H	0.690
6	H	0.690

	x	y	z	Total
	0.000	0.000	1.059	1.059
CHELPG
AIM
ESP

<r²>	48.102
(<r²>)^1/2	6.936

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

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

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