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	hartrees
Energy at 0K	-139.848735
Energy at 298.15K
HF Energy	-139.848735
Nuclear repulsion energy	56.425613

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	2411	2411	0.03	280.75	0.00	0.00
2	A₁	2128	2128	480.19	54.75	0.32	0.49
3	A₁	1037	1037	0.50	10.76	0.48	0.65
4	A₁	792	792	22.77	22.49	0.14	0.24
5	E	2480	2480	23.84	109.54	0.75	0.86
5	E	2480	2480	23.83	108.98	0.75	0.86
6	E	1053	1053	0.19	9.51	0.75	0.86
6	E	1053	1053	0.19	9.60	0.75	0.86
7	E	774	774	5.16	0.29	0.75	0.86
7	E	774	774	5.16	0.34	0.75	0.86
8	E	291	291	2.23	0.43	0.75	0.86
8	E	291	291	2.23	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.330
C2	0.000	0.000	0.175
O3	0.000	0.000	1.319
H4	0.000	1.173	-1.649
H5	1.016	-0.586	-1.649
H6	-1.016	-0.586	-1.649

	B1	C2	O3	H4	H5	H6
B1		1.5049	2.6491	1.2153	1.2153	1.2153
C2	1.5049		1.1442	2.1682	2.1682	2.1682
O3	2.6491	1.1442		3.1911	3.1911	3.1911
H4	1.2153	2.1682	3.1911		2.0312	2.0312
H5	1.2153	2.1682	3.1911	2.0312		2.0312
H6	1.2153	2.1682	3.1911	2.0312	2.0312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.207
C2	B1	H5	105.207	C2	B1	H6	105.207
H4	B1	H5	113.378	H4	B1	H6	113.378
H5	B1	H6	113.378

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

using model chemistry: PBEPBE/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	0.823
2	C	0.277
3	O	-0.631
4	H	-0.157
5	H	-0.157
6	H	-0.157

	x	y	z	Total
	0.000	0.000	1.083	1.083
CHELPG
AIM
ESP

<r²>	47.675
(<r²>)^1/2	6.905

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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