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	hartrees
Energy at 0K	-139.847887
Energy at 298.15K
HF Energy	-139.847887
Nuclear repulsion energy	56.745292

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	2464	2367	0.45	222.12	0.00	0.00
2	A₁	2251	2162	507.19	57.13	0.36	0.53
3	A₁	1076	1034	0.49	14.42	0.65	0.79
4	A₁	776	745	30.41	8.71	0.15	0.27
5	E	2541	2441	36.30	110.38	0.75	0.86
5	E	2541	2441	36.30	110.38	0.75	0.86
6	E	1101	1057	0.16	19.21	0.75	0.86
6	E	1101	1057	0.16	19.21	0.75	0.86
7	E	809	777	5.26	0.12	0.75	0.86
7	E	809	777	5.26	0.12	0.75	0.86
8	E	302	290	5.82	0.34	0.75	0.86
8	E	302	290	5.82	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.333
C2	0.000	0.000	0.182
O3	0.000	0.000	1.311
H4	0.000	1.170	-1.637
H5	1.013	-0.585	-1.637
H6	-1.013	-0.585	-1.637

	B1	C2	O3	H4	H5	H6
B1		1.5154	2.6439	1.2091	1.2091	1.2091
C2	1.5154		1.1285	2.1633	2.1633	2.1633
O3	2.6439	1.1285		3.1718	3.1718	3.1718
H4	1.2091	2.1633	3.1718		2.0269	2.0269
H5	1.2091	2.1633	3.1718	2.0269		2.0269
H6	1.2091	2.1633	3.1718	2.0269	2.0269

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.569
C2	B1	H5	104.569	C2	B1	H6	104.569
H4	B1	H5	113.897	H4	B1	H6	113.897
H5	B1	H6	113.897

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

using model chemistry: HSEh1PBE/6-311G**

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	-0.264
2	C	0.299
3	O	-0.119
4	H	0.028
5	H	0.028
6	H	0.028

	x	y	z	Total
	0.000	0.000	1.455	1.455
CHELPG
AIM
ESP

<r²>	47.489
(<r²>)^1/2	6.891

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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