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	hartrees
Energy at 0K	-140.028690
Energy at 298.15K
HF Energy	-140.028690
Nuclear repulsion energy	56.462705

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	2468	2379	1.52	238.44	0.00	0.00
2	A₁	2195	2116	482.35	65.21	0.33	0.49
3	A₁	1088	1049	2.10	17.15	0.58	0.74
4	A₁	752	725	27.27	7.73	0.13	0.23
5	E	2536	2444	43.65	112.04	0.75	0.86
5	E	2536	2444	43.65	112.05	0.75	0.86
6	E	1123	1082	0.05	17.10	0.75	0.86
6	E	1123	1082	0.05	17.10	0.75	0.86
7	E	823	793	3.03	0.26	0.75	0.86
7	E	823	793	3.03	0.26	0.75	0.86
8	E	298	288	5.96	0.21	0.75	0.86
8	E	298	288	5.96	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.342
C2	0.000	0.000	0.184
O3	0.000	0.000	1.319
H4	0.000	1.169	-1.648
H5	1.012	-0.584	-1.648
H6	-1.012	-0.584	-1.648

	B1	C2	O3	H4	H5	H6
B1		1.5260	2.6608	1.2082	1.2082	1.2082
C2	1.5260		1.1348	2.1731	2.1731	2.1731
O3	2.6608	1.1348		3.1887	3.1887	3.1887
H4	1.2082	2.1731	3.1887		2.0244	2.0244
H5	1.2082	2.1731	3.1887	2.0244		2.0244
H6	1.2082	2.1731	3.1887	2.0244	2.0244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.672
C2	B1	H5	104.672	C2	B1	H6	104.672
H4	B1	H5	113.814	H4	B1	H6	113.814
H5	B1	H6	113.814

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

using model chemistry: TPSSh/TZVP

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	-0.344
2	C	0.390
3	O	-0.115
4	H	0.023
5	H	0.023
6	H	0.023

	x	y	z	Total
	0.000	0.000	1.394	1.394
CHELPG
AIM
ESP

<r²>	47.879
(<r²>)^1/2	6.919

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

using model chemistry: TPSSh/TZVP

States and conformations

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