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	hartrees
Energy at 0K	-137.932100
Energy at 298.15K
HF Energy	-137.861355
Nuclear repulsion energy	54.936444

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	2877	2877	9.79	78.21	0.01	0.01
2	A₁	2126	2126	85.42	43.92	0.22	0.35
3	A₁	1300	1300	15.11	30.93	0.47	0.64
4	A₁	713	713	38.52	0.08	0.62	0.77
5	E	3033	3033	0.29	58.42	0.75	0.86
5	E	3033	3033	0.29	58.42	0.75	0.86
6	E	1365	1365	0.49	20.18	0.75	0.86
6	E	1365	1365	0.49	20.18	0.75	0.86
7	E	970	970	3.18	0.08	0.75	0.86
7	E	970	970	3.18	0.08	0.75	0.86
8	E	290	290	6.15	0.13	0.75	0.86
8	E	290	290	6.15	0.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.389
C2	0.000	0.000	0.176
O3	0.000	0.000	1.368
H4	0.000	1.138	-1.686
H5	0.986	-0.569	-1.686
H6	-0.986	-0.569	-1.686

	B1	C2	O3	H4	H5	H6
B1		1.5642	2.7570	1.1765	1.1765	1.1765
C2	1.5642		1.1928	2.1817	2.1817	2.1817
O3	2.7570	1.1928		3.2592	3.2592	3.2592
H4	1.1765	2.1817	3.2592		1.9719	1.9719
H5	1.1765	2.1817	3.2592	1.9719		1.9719
H6	1.1765	2.1817	3.2592	1.9719	1.9719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.613
C2	B1	H5	104.613	C2	B1	H6	104.613
H4	B1	H5	113.861	H4	B1	H6	113.861
H5	B1	H6	113.861

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.091
2	C	0.265
3	O	-0.031
4	H	-0.048
5	H	-0.048
6	H	-0.048

	x	y	z	Total
	0.000	0.000	2.920	2.920
CHELPG
AIM
ESP

<r²>	48.859
(<r²>)^1/2	6.990

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

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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