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	hartrees
Energy at 0K	-139.960558
Energy at 298.15K
HF Energy	-139.960558
Nuclear repulsion energy	56.703500

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	2521	2521	1.10	278.94	0.00	0.00
2	A₁	2281	2281	486.59	83.07	0.27	0.43
3	A₁	1099	1099	9.41	15.48	0.28	0.43
4	A₁	719	719	29.96	3.94	0.05	0.09
5	E	2596	2596	43.53	94.67	0.75	0.86
5	E	2596	2596	43.48	95.72	0.75	0.86
6	E	1137	1137	0.03	7.89	0.75	0.86
6	E	1137	1137	0.02	8.06	0.75	0.86
7	E	833	833	3.49	0.56	0.75	0.86
7	E	833	833	3.47	0.61	0.75	0.86
8	E	304	304	6.75	0.39	0.75	0.86
8	E	303	303	6.86	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.348
C2	0.000	0.000	0.190
O3	0.000	0.000	1.313
H4	0.000	1.167	-1.634
H5	1.011	-0.584	-1.634
H6	-1.011	-0.584	-1.634

	B1	C2	O3	H4	H5	H6
B1		1.5384	2.6608	1.2017	1.2017	1.2017
C2	1.5384		1.1224	2.1654	2.1654	2.1654
O3	2.6608	1.1224		3.1690	3.1690	3.1690
H4	1.2017	2.1654	3.1690		2.0218	2.0218
H5	1.2017	2.1654	3.1690	2.0218		2.0218
H6	1.2017	2.1654	3.1690	2.0218	2.0218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.738
C2	B1	H5	103.738	C2	B1	H6	103.738
H4	B1	H5	114.545	H4	B1	H6	114.545
H5	B1	H6	114.545

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

using model chemistry: M06-2X/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	0.996
2	C	0.461
3	O	-0.856
4	H	-0.200
5	H	-0.200
6	H	-0.200

	x	y	z	Total
	0.000	0.000	1.460	1.460
CHELPG
AIM
ESP

<r²>	47.750
(<r²>)^1/2	6.910

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

using model chemistry: M06-2X/daug-cc-pVTZ

States and conformations

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