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	hartrees
Energy at 0K	-139.234441
Energy at 298.15K
HF Energy	-139.234441
Nuclear repulsion energy	56.907320

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	2409	2386	1.67	205.22	0.00	0.00
2	A₁	2198	2177	512.15	38.15	0.44	0.61
3	A₁	1036	1026	10.14	7.54	0.68	0.81
4	A₁	825	818	13.40	23.27	0.28	0.43
5	E	2492	2468	10.91	111.38	0.75	0.86
5	E	2492	2468	10.91	111.38	0.75	0.86
6	E	1030	1020	0.88	18.97	0.75	0.86
6	E	1030	1020	0.88	18.97	0.75	0.86
7	E	763	756	10.11	0.10	0.75	0.86
7	E	763	756	10.11	0.10	0.75	0.86
8	E	299	296	1.68	0.32	0.75	0.86
8	E	299	296	1.68	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.309
C2	0.000	0.000	0.169
O3	0.000	0.000	1.306
H4	0.000	1.170	-1.639
H5	1.013	-0.585	-1.639
H6	-1.013	-0.585	-1.639

	B1	C2	O3	H4	H5	H6
B1		1.4781	2.6156	1.2156	1.2156	1.2156
C2	1.4781		1.1375	2.1532	2.1532	2.1532
O3	2.6156	1.1375		3.1689	3.1689	3.1689
H4	1.2156	2.1532	3.1689		2.0268	2.0268
H5	1.2156	2.1532	3.1689	2.0268		2.0268
H6	1.2156	2.1532	3.1689	2.0268	2.0268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.717
C2	B1	H5	105.717	C2	B1	H6	105.717
H4	B1	H5	112.950	H4	B1	H6	112.950
H5	B1	H6	112.950

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

using model chemistry: SVWN/6-311G*

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	-0.494
2	C	0.224
3	O	-0.096
4	H	0.122
5	H	0.122
6	H	0.122

	x	y	z	Total
	0.000	0.000	1.031	1.031
CHELPG
AIM
ESP

<r²>	46.958
(<r²>)^1/2	6.853

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

using model chemistry: SVWN/6-311G*

States and conformations

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