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	hartrees
Energy at 0K	-139.928384
Energy at 298.15K
HF Energy	-139.928384
Nuclear repulsion energy	55.906248

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	2424	2406	0.74	163.74	0.00	0.00
2	A₁	2116	2099	413.35	46.87	0.27	0.42
3	A₁	1055	1047	0.01	20.13	0.67	0.80
4	A₁	762	757	21.37	11.11	0.26	0.41
5	E	2484	2465	32.06	100.83	0.75	0.86
5	E	2484	2465	32.06	100.83	0.75	0.86
6	E	1082	1074	0.22	23.36	0.75	0.86
6	E	1082	1074	0.22	23.36	0.75	0.86
7	E	797	791	4.64	0.09	0.75	0.86
7	E	797	791	4.64	0.09	0.75	0.86
8	E	294	292	4.95	0.37	0.75	0.86
8	E	294	292	4.95	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.347
C2	0.000	0.000	0.178
O3	0.000	0.000	1.333
H4	0.000	1.173	-1.667
H5	1.016	-0.586	-1.667
H6	-1.016	-0.586	-1.667

	B1	C2	O3	H4	H5	H6
B1		1.5249	2.6800	1.2159	1.2159	1.2159
C2	1.5249		1.1551	2.1867	2.1867	2.1867
O3	2.6800	1.1551		3.2218	3.2218	3.2218
H4	1.2159	2.1867	3.2218		2.0314	2.0314
H5	1.2159	2.1867	3.2218	2.0314		2.0314
H6	1.2159	2.1867	3.2218	2.0314	2.0314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.295
C2	B1	H5	105.295	C2	B1	H6	105.295
H4	B1	H5	113.305	H4	B1	H6	113.305
H5	B1	H6	113.305

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

using model chemistry: BLYP/6-31G**

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	-0.153
2	C	0.442
3	O	-0.223
4	H	-0.022
5	H	-0.022
6	H	-0.022

	x	y	z	Total
	0.000	0.000	1.296	1.296
CHELPG
AIM
ESP

<r²>	48.176
(<r²>)^1/2	6.941

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

using model chemistry: BLYP/6-31G**

States and conformations

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