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	hartrees
Energy at 0K	-138.101567
Energy at 298.15K
HF Energy	-138.101567
Nuclear repulsion energy	54.833434

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	2737	2737	23.13	73.11	0.00	0.00
2	A₁	2101	2101	125.13	19.29	0.19	0.32
3	A₁	1214	1214	1.19	21.10	0.54	0.70
4	A₁	778	778	30.73	5.50	0.31	0.47
5	E	2871	2871	1.00	63.27	0.75	0.86
5	E	2871	2871	1.00	63.28	0.75	0.86
6	E	1268	1268	0.02	19.39	0.75	0.86
6	E	1268	1268	0.02	19.39	0.75	0.86
7	E	898	898	6.04	0.04	0.75	0.86
7	E	898	898	6.04	0.04	0.75	0.86
8	E	286	286	2.88	0.10	0.75	0.86
8	E	286	286	2.88	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.374
C2	0.000	0.000	0.164
O3	0.000	0.000	1.369
H4	0.000	1.148	-1.691
H5	0.994	-0.574	-1.691
H6	-0.994	-0.574	-1.691

	B1	C2	O3	H4	H5	H6
B1		1.5383	2.7431	1.1911	1.1911	1.1911
C2	1.5383		1.2048	2.1816	2.1816	2.1816
O3	2.7431	1.2048		3.2681	3.2681	3.2681
H4	1.1911	2.1816	3.2681		1.9889	1.9889
H5	1.1911	2.1816	3.2681	1.9889		1.9889
H6	1.1911	2.1816	3.2681	1.9889	1.9889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.418
C2	B1	H5	105.418	C2	B1	H6	105.418
H4	B1	H5	113.203	H4	B1	H6	113.203
H5	B1	H6	113.203

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

using model chemistry: B97D3/STO-3G

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	-0.090
2	C	0.229
3	O	-0.053
4	H	-0.029
5	H	-0.029
6	H	-0.029

	x	y	z	Total
	0.000	0.000	2.133	2.133
CHELPG
AIM
ESP

<r²>	48.525
(<r²>)^1/2	6.966

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

using model chemistry: B97D3/STO-3G

States and conformations

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