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	hartrees
Energy at 0K	-140.039282
Energy at 298.15K
HF Energy	-140.039282
Nuclear repulsion energy	56.739037

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	2462	2385	1.30	258.34	0.00	0.00
2	A₁	2212	2143	487.17	67.74	0.29	0.45
3	A₁	1094	1060	2.38	16.59	0.44	0.61
4	A₁	753	730	30.33	8.82	0.11	0.20
5	E	2523	2444	41.02	106.33	0.75	0.86
5	E	2523	2444	41.02	106.32	0.75	0.86
6	E	1116	1081	0.00	12.38	0.75	0.86
6	E	1116	1081	0.00	12.38	0.75	0.86
7	E	824	798	4.05	0.40	0.75	0.86
7	E	824	798	4.05	0.41	0.75	0.86
8	E	307	297	5.48	0.31	0.75	0.86
8	E	307	297	5.48	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.335
C2	0.000	0.000	0.185
O3	0.000	0.000	1.312
H4	0.000	1.165	-1.643
H5	1.009	-0.582	-1.643
H6	-1.009	-0.582	-1.643

	B1	C2	O3	H4	H5	H6
B1		1.5197	2.6473	1.2046	1.2046	1.2046
C2	1.5197		1.1276	2.1669	2.1669	2.1669
O3	2.6473	1.1276		3.1762	3.1762	3.1762
H4	1.2046	2.1669	3.1762		2.0173	2.0173
H5	1.2046	2.1669	3.1762	2.0173		2.0173
H6	1.2046	2.1669	3.1762	2.0173	2.0173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.797
C2	B1	H5	104.797	C2	B1	H6	104.797
H4	B1	H5	113.713	H4	B1	H6	113.713
H5	B1	H6	113.713

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

using model chemistry: B3LYP/cc-pVQZ

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	0.031
2	C	0.246
3	O	-0.116
4	H	-0.053
5	H	-0.053
6	H	-0.053

	x	y	z	Total
	0.000	0.000	1.378	1.378
CHELPG
AIM
ESP

<r²>	47.630
(<r²>)^1/2	6.901

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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