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	hartrees
Energy at 0K	-139.031572
Energy at 298.15K
HF Energy	-139.031572
Nuclear repulsion energy	56.090947

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	2500	2409	0.19	170.27	0.00	0.00
2	A₁	2164	2084	396.92	43.47	0.29	0.45
3	A₁	1091	1051	3.21	24.47	0.72	0.84
4	A₁	809	779	22.73	6.87	0.25	0.40
5	E	2580	2485	17.03	94.73	0.75	0.86
5	E	2580	2485	17.03	94.73	0.75	0.86
6	E	1122	1081	2.30	25.17	0.75	0.86
6	E	1122	1081	2.30	25.17	0.75	0.86
7	E	837	807	5.80	0.20	0.75	0.86
7	E	837	807	5.80	0.20	0.75	0.86
8	E	348	335	8.91	0.39	0.75	0.86
8	E	348	335	8.90	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.336
C2	0.000	0.000	0.177
O3	0.000	0.000	1.330
H4	0.000	1.164	-1.675
H5	1.008	-0.582	-1.675
H6	-1.008	-0.582	-1.675

	B1	C2	O3	H4	H5	H6
B1		1.5132	2.6660	1.2128	1.2128	1.2128
C2	1.5132		1.1528	2.1881	2.1881	2.1881
O3	2.6660	1.1528		3.2231	3.2231	3.2231
H4	1.2128	2.1881	3.2231		2.0166	2.0166
H5	1.2128	2.1881	3.2231	2.0166		2.0166
H6	1.2128	2.1881	3.2231	2.0166	2.0166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	106.255
C2	B1	H5	106.255	C2	B1	H6	106.255
H4	B1	H5	112.487	H4	B1	H6	112.487
H5	B1	H6	112.487

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

using model chemistry: HSEh1PBE/3-21G

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	-0.283
2	C	0.354
3	O	-0.338
4	H	0.089
5	H	0.089
6	H	0.089

	x	y	z	Total
	0.000	0.000	1.470	1.470
CHELPG
AIM
ESP

<r²>	48.403
(<r²>)^1/2	6.957

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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