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	hartrees
Energy at 0K	-139.940039
Energy at 298.15K
HF Energy	-139.940039
Nuclear repulsion energy	56.737585

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	2487	2375	0.92	171.30	0.00	0.00
2	A₁	2257	2154	455.66	54.26	0.26	0.41
3	A₁	1094	1045	1.10	15.68	0.62	0.77
4	A₁	780	744	29.70	7.51	0.21	0.35
5	E	2569	2453	30.71	93.29	0.75	0.86
5	E	2569	2453	30.71	93.30	0.75	0.86
6	E	1117	1067	0.00	19.26	0.75	0.86
6	E	1117	1067	0.00	19.26	0.75	0.86
7	E	825	787	6.82	0.00	0.75	0.86
7	E	825	787	6.82	0.00	0.75	0.86
8	E	308	294	5.24	0.21	0.75	0.86
8	E	308	294	5.24	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.334
C2	0.000	0.000	0.181
O3	0.000	0.000	1.311
H4	0.000	1.170	-1.635
H5	1.013	-0.585	-1.635
H6	-1.013	-0.585	-1.635

	B1	C2	O3	H4	H5	H6
B1		1.5152	2.6447	1.2079	1.2079	1.2079
C2	1.5152		1.1296	2.1608	2.1608	2.1608
O3	2.6447	1.1296		3.1701	3.1701	3.1701
H4	1.2079	2.1608	3.1701		2.0259	2.0259
H5	1.2079	2.1608	3.1701	2.0259		2.0259
H6	1.2079	2.1608	3.1701	2.0259	2.0259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.460
C2	B1	H5	104.460	C2	B1	H6	104.460
H4	B1	H5	113.983	H4	B1	H6	113.983
H5	B1	H6	113.983

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.424
2	C	0.486
3	O	-0.115
4	H	0.018
5	H	0.018
6	H	0.018

	x	y	z	Total
	0.000	0.000	1.464	1.464
CHELPG
AIM
ESP

<r²>	47.157
(<r²>)^1/2	6.867

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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