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	hartrees
Energy at 0K	-26.208513
Energy at 298.15K
HF Energy	-26.208513
Nuclear repulsion energy	29.285268

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	2458	2383	3.65	276.03	0.00	0.01
2	A₁	2158	2092	463.88	71.82	0.29	0.45
3	A₁	1080	1047	5.61	19.70	0.56	0.72
4	A₁	696	675	23.73	4.03	0.09	0.16
5	E	2527	2450	67.15	125.28	0.75	0.86
5	E	2527	2450	67.18	125.29	0.75	0.86
6	E	1103	1069	0.00	22.08	0.75	0.86
6	E	1103	1069	0.00	22.08	0.75	0.86
7	E	825	799	1.85	0.16	0.75	0.86
7	E	825	799	1.85	0.16	0.75	0.86
8	E	295	286	7.67	0.32	0.75	0.86
8	E	295	286	7.67	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.362
C2	0.000	0.000	0.190
O3	0.000	0.000	1.334
H4	0.000	1.173	-1.666
H5	1.016	-0.586	-1.666
H6	-1.016	-0.586	-1.666

	B1	C2	O3	H4	H5	H6
B1		1.5516	2.6959	1.2117	1.2117	1.2117
C2	1.5516		1.1443	2.1957	2.1957	2.1957
O3	2.6959	1.1443		3.2215	3.2215	3.2215
H4	1.2117	2.1957	3.2215		2.0315	2.0315
H5	1.2117	2.1957	3.2215	2.0315		2.0315
H6	1.2117	2.1957	3.2215	2.0315	2.0315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.555
C2	B1	H5	104.555	C2	B1	H6	104.555
H4	B1	H5	113.908	H4	B1	H6	113.908
H5	B1	H6	113.908

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

using model chemistry: B3LYP/CEP-121G*

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	-0.377
2	C	0.428
3	O	-0.094
4	H	0.014
5	H	0.014
6	H	0.014

	x	y	z	Total
	0.000	0.000	1.545	1.545
CHELPG
AIM
ESP

<r²>	41.402
(<r²>)^1/2	6.434

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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