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	hartrees
Energy at 0K	-139.973675
Energy at 298.15K
HF Energy	-139.973675
Nuclear repulsion energy	56.294252

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	2482	2385	1.64	167.48	0.00	0.00
2	A₁	2217	2130	446.67	58.74	0.27	0.42
3	A₁	1091	1049	1.31	20.79	0.64	0.78
4	A₁	752	722	27.19	5.68	0.23	0.37
5	E	2550	2450	38.89	97.51	0.75	0.86
5	E	2550	2450	38.89	97.51	0.75	0.86
6	E	1120	1076	0.10	23.36	0.75	0.86
6	E	1120	1076	0.10	23.36	0.75	0.86
7	E	824	792	4.28	0.05	0.75	0.86
7	E	824	792	4.28	0.05	0.75	0.86
8	E	301	289	7.90	0.40	0.75	0.86
8	E	301	289	7.90	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.345
C2	0.000	0.000	0.183
O3	0.000	0.000	1.323
H4	0.000	1.169	-1.653
H5	1.012	-0.584	-1.653
H6	-1.012	-0.584	-1.653

	B1	C2	O3	H4	H5	H6
B1		1.5285	2.6687	1.2086	1.2086	1.2086
C2	1.5285		1.1403	2.1764	2.1764	2.1764
O3	2.6687	1.1403		3.1975	3.1975	3.1975
H4	1.2086	2.1764	3.1975		2.0244	2.0244
H5	1.2086	2.1764	3.1975	2.0244		2.0244
H6	1.2086	2.1764	3.1975	2.0244	2.0244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.740
C2	B1	H5	104.740	C2	B1	H6	104.740
H4	B1	H5	113.759	H4	B1	H6	113.759
H5	B1	H6	113.759

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

using model chemistry: B3LYP/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	-0.152
2	C	0.463
3	O	-0.236
4	H	-0.025
5	H	-0.025
6	H	-0.025

	x	y	z	Total
	0.000	0.000	1.467	1.467
CHELPG
AIM
ESP

<r²>	47.882
(<r²>)^1/2	6.920

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

using model chemistry: B3LYP/6-31G**

States and conformations

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