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	hartrees
Energy at 0K	-140.027703
Energy at 298.15K
HF Energy	-140.027703
Nuclear repulsion energy	56.682294

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	2465	2383	1.42	246.27	0.00	0.00
2	A₁	2213	2139	480.22	63.30	0.30	0.47
3	A₁	1093	1057	2.22	16.24	0.53	0.69
4	A₁	753	728	30.36	7.90	0.12	0.22
5	E	2526	2442	40.57	106.10	0.75	0.86
5	E	2526	2442	40.57	106.10	0.75	0.86
6	E	1116	1079	0.00	14.76	0.75	0.86
6	E	1116	1079	0.00	14.76	0.75	0.86
7	E	823	796	4.05	0.21	0.75	0.86
7	E	823	796	4.05	0.21	0.75	0.86
8	E	305	295	5.68	0.24	0.75	0.86
8	E	305	295	5.68	0.24	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		1.5199	2.6495	1.2052	1.2052	1.2052
C2	1.5199		1.1296	2.1680	2.1680	2.1680
O3	2.6495	1.1296		3.1791	3.1791	3.1791
H4	1.2052	2.1680	3.1791		2.0179	2.0179
H5	1.2052	2.1680	3.1791	2.0179		2.0179
H6	1.2052	2.1680	3.1791	2.0179	2.0179

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.829
C2	B1	H5	104.829	C2	B1	H6	104.829
H4	B1	H5	113.687	H4	B1	H6	113.687
H5	B1	H6	113.687

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

using model chemistry: B3LYPultrafine/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	-0.396
2	C	0.292
3	O	-0.019
4	H	0.041
5	H	0.041
6	H	0.041

	x	y	z	Total
	0.000	0.000	1.424	1.424
CHELPG
AIM
ESP

<r²>	47.684
(<r²>)^1/2	6.905

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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