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	hartrees
Energy at 0K	-139.970860
Energy at 298.15K
HF Energy	-139.970860
Nuclear repulsion energy	56.209052

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	2402	2393	0.89	212.41	0.00	0.00
2	A₁	2117	2109	454.32	50.10	0.34	0.51
3	A₁	1051	1047	0.00	17.57	0.64	0.78
4	A₁	760	757	23.63	12.66	0.18	0.31
5	E	2455	2446	35.04	118.85	0.75	0.86
5	E	2455	2446	35.04	118.85	0.75	0.86
6	E	1074	1070	0.15	20.50	0.75	0.86
6	E	1074	1070	0.15	20.50	0.75	0.86
7	E	794	791	3.89	0.04	0.75	0.86
7	E	794	791	3.89	0.04	0.75	0.86
8	E	302	300	4.20	0.32	0.75	0.86
8	E	302	300	4.20	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.340
C2	0.000	0.000	0.180
O3	0.000	0.000	1.326
H4	0.000	1.170	-1.662
H5	1.013	-0.585	-1.662
H6	-1.013	-0.585	-1.662

	B1	C2	O3	H4	H5	H6
B1		1.5207	2.6658	1.2134	1.2134	1.2134
C2	1.5207		1.1452	2.1822	2.1822	2.1822
O3	2.6658	1.1452		3.2082	3.2082	3.2082
H4	1.2134	2.1822	3.2082		2.0265	2.0265
H5	1.2134	2.1822	3.2082	2.0265		2.0265
H6	1.2134	2.1822	3.2082	2.0265	2.0265

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.361
C2	B1	H5	105.361	C2	B1	H6	105.361
H4	B1	H5	113.250	H4	B1	H6	113.250
H5	B1	H6	113.250

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

using model chemistry: BLYP/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	-0.132
2	C	0.241
3	O	-0.089
4	H	-0.007
5	H	-0.007
6	H	-0.007

	x	y	z	Total
	0.000	0.000	1.339	1.339
CHELPG
AIM
ESP

<r²>	48.199
(<r²>)^1/2	6.943

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

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

States and conformations

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