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	hartrees
Energy at 0K	-139.943419
Energy at 298.15K
HF Energy	-139.943419
Nuclear repulsion energy	56.333598

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	2389	2389	0.89	284.65	0.00	0.00
2	A₁	2129	2129	463.95	62.50	0.29	0.44
3	A₁	1049	1049	0.63	15.85	0.37	0.54
4	A₁	750	750	24.49	15.59	0.11	0.20
5	E	2453	2453	38.99	113.92	0.75	0.86
5	E	2453	2453	39.00	114.07	0.75	0.86
6	E	1076	1076	0.01	9.69	0.75	0.86
6	E	1076	1076	0.01	9.80	0.75	0.86
7	E	793	793	3.20	0.29	0.75	0.86
7	E	793	793	3.20	0.31	0.75	0.86
8	E	289	289	3.44	0.46	0.75	0.86
8	E	289	289	3.44	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.340
C2	0.000	0.000	0.181
O3	0.000	0.000	1.321
H4	0.000	1.174	-1.653
H5	1.016	-0.587	-1.653
H6	-1.016	-0.587	-1.653

	B1	C2	O3	H4	H5	H6
B1		1.5215	2.6614	1.2146	1.2146	1.2146
C2	1.5215		1.1398	2.1778	2.1778	2.1778
O3	2.6614	1.1398		3.1975	3.1975	3.1975
H4	1.2146	2.1778	3.1975		2.0328	2.0328
H5	1.2146	2.1778	3.1975	2.0328		2.0328
H6	1.2146	2.1778	3.1975	2.0328	2.0328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.931
C2	B1	H5	104.931	C2	B1	H6	104.931
H4	B1	H5	113.605	H4	B1	H6	113.605
H5	B1	H6	113.605

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

using model chemistry: B97D3/daug-cc-pVTZ

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	0.871
2	C	0.397
3	O	-0.800
4	H	-0.156
5	H	-0.156
6	H	-0.156

	x	y	z	Total
	0.000	0.000	1.193	1.193
CHELPG
AIM
ESP

<r²>	47.943
(<r²>)^1/2	6.924

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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