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	hartrees
Energy at 0K	-139.811344
Energy at 298.15K
HF Energy	-139.811344
Nuclear repulsion energy	56.722690

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	2483	2377	0.57	170.62	0.00	0.00
2	A₁	2256	2159	456.01	53.20	0.26	0.42
3	A₁	1088	1042	0.63	14.96	0.63	0.78
4	A₁	785	751	29.67	8.20	0.22	0.36
5	E	2567	2457	27.77	92.57	0.75	0.86
5	E	2567	2457	27.77	92.57	0.75	0.86
6	E	1111	1063	0.01	19.21	0.75	0.86
6	E	1111	1063	0.01	19.21	0.75	0.86
7	E	819	784	7.31	0.01	0.75	0.86
7	E	819	784	7.31	0.01	0.75	0.86
8	E	306	293	4.87	0.21	0.75	0.86
8	E	306	293	4.87	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.333
C2	0.000	0.000	0.181
O3	0.000	0.000	1.311
H4	0.000	1.171	-1.635
H5	1.014	-0.586	-1.635
H6	-1.014	-0.586	-1.635

	B1	C2	O3	H4	H5	H6
B1		1.5137	2.6441	1.2096	1.2096	1.2096
C2	1.5137		1.1304	2.1606	2.1606	2.1606
O3	2.6441	1.1304		3.1702	3.1702	3.1702
H4	1.2096	2.1606	3.1702		2.0289	2.0289
H5	1.2096	2.1606	3.1702	2.0289		2.0289
H6	1.2096	2.1606	3.1702	2.0289	2.0289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.448
C2	B1	H5	104.448	C2	B1	H6	104.448
H4	B1	H5	113.993	H4	B1	H6	113.993
H5	B1	H6	113.993

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

using model chemistry: PBE1PBE/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	-0.435
2	C	0.481
3	O	-0.108
4	H	0.021
5	H	0.021
6	H	0.021

	x	y	z	Total
	0.000	0.000	1.454	1.454
CHELPG
AIM
ESP

<r²>	47.168
(<r²>)^1/2	6.868

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

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

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