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	hartrees
Energy at 0K	-139.824074
Energy at 298.15K
HF Energy	-139.824074
Nuclear repulsion energy	56.724284

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	2481	2376	0.66	170.82	0.00	0.00
2	A₁	2254	2159	455.41	53.24	0.26	0.41
3	A₁	1089	1043	0.69	15.25	0.63	0.77
4	A₁	783	750	29.36	8.17	0.22	0.36
5	E	2563	2455	28.70	93.19	0.75	0.86
5	E	2563	2455	28.70	93.19	0.75	0.86
6	E	1111	1064	0.00	19.33	0.75	0.86
6	E	1111	1064	0.00	19.33	0.75	0.86
7	E	820	785	7.19	0.01	0.75	0.86
7	E	820	785	7.19	0.01	0.75	0.86
8	E	307	294	4.90	0.21	0.75	0.86
8	E	307	294	4.90	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	-1.636
H5	1.014	-0.586	-1.636
H6	-1.014	-0.586	-1.636

	B1	C2	O3	H4	H5	H6
B1		1.5137	2.6439	1.2096	1.2096	1.2096
C2	1.5137		1.1302	2.1613	2.1613	2.1613
O3	2.6439	1.1302		3.1709	3.1709	3.1709
H4	1.2096	2.1613	3.1709		2.0284	2.0284
H5	1.2096	2.1613	3.1709	2.0284		2.0284
H6	1.2096	2.1613	3.1709	2.0284	2.0284

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.494
C2	B1	H5	104.494	C2	B1	H6	104.494
H4	B1	H5	113.956	H4	B1	H6	113.956
H5	B1	H6	113.956

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

using model chemistry: HSEh1PBE/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	-0.427
2	C	0.480
3	O	-0.106
4	H	0.018
5	H	0.018
6	H	0.018

	x	y	z	Total
	0.000	0.000	1.454	1.454
CHELPG
AIM
ESP

<r²>	47.176
(<r²>)^1/2	6.868

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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