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	hartrees
Energy at 0K	-137.985140
Energy at 298.15K
HF Energy	-137.985140
Nuclear repulsion energy	55.590600

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	2861	2524	22.31	72.55	0.00	0.00
2	A₁	2241	1977	156.42	25.60	0.20	0.33
3	A₁	1262	1114	0.75	21.07	0.53	0.69
4	A₁	817	720	39.98	3.55	0.33	0.50
5	E	3011	2656	1.90	59.74	0.75	0.86
5	E	3011	2656	1.90	59.74	0.75	0.86
6	E	1315	1160	0.03	19.51	0.75	0.86
6	E	1315	1160	0.03	19.51	0.75	0.86
7	E	929	820	9.76	0.09	0.75	0.86
7	E	929	820	9.76	0.09	0.75	0.86
8	E	302	267	3.88	0.09	0.75	0.86
8	E	302	267	3.88	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.357
C2	0.000	0.000	0.165
O3	0.000	0.000	1.350
H4	0.000	1.136	-1.667
H5	0.984	-0.568	-1.667
H6	-0.984	-0.568	-1.667

	B1	C2	O3	H4	H5	H6
B1		1.5217	2.7068	1.1778	1.1778	1.1778
C2	1.5217		1.1851	2.1557	2.1557	2.1557
O3	2.7068	1.1851		3.2238	3.2238	3.2238
H4	1.1778	2.1557	3.2238		1.9680	1.9680
H5	1.1778	2.1557	3.2238	1.9680		1.9680
H6	1.1778	2.1557	3.2238	1.9680	1.9680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.271
C2	B1	H5	105.271	C2	B1	H6	105.271
H4	B1	H5	113.325	H4	B1	H6	113.325
H5	B1	H6	113.325

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

using model chemistry: PBE1PBE/STO-3G

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	-0.152
2	C	0.263
3	O	-0.056
4	H	-0.018
5	H	-0.018
6	H	-0.018

	x	y	z	Total
	0.000	0.000	2.310	2.310
CHELPG
AIM
ESP

<r²>	47.589
(<r²>)^1/2	6.898

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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