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	hartrees
Energy at 0K	-139.924382
Energy at 298.15K
HF Energy	-139.924382
Nuclear repulsion energy	56.214605

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	2371	2371	2.23	204.30	0.00	0.00
2	A₁	2140	2140	461.22	52.59	0.34	0.51
3	A₁	1043	1043	0.32	17.03	0.64	0.78
4	A₁	749	749	23.16	11.14	0.17	0.29
5	E	2437	2437	43.35	120.12	0.75	0.86
5	E	2437	2437	43.35	120.13	0.75	0.86
6	E	1075	1075	0.06	20.50	0.75	0.86
6	E	1075	1075	0.06	20.50	0.75	0.86
7	E	800	800	3.17	0.03	0.75	0.86
7	E	800	800	3.17	0.03	0.75	0.86
8	E	295	295	4.72	0.31	0.75	0.86
8	E	295	295	4.72	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.343
C2	0.000	0.000	0.183
O3	0.000	0.000	1.324
H4	0.000	1.176	-1.659
H5	1.019	-0.588	-1.659
H6	-1.019	-0.588	-1.659

	B1	C2	O3	H4	H5	H6
B1		1.5258	2.6670	1.2180	1.2180	1.2180
C2	1.5258		1.1412	2.1854	2.1854	2.1854
O3	2.6670	1.1412		3.2066	3.2066	3.2066
H4	1.2180	2.1854	3.2066		2.0374	2.0374
H5	1.2180	2.1854	3.2066	2.0374		2.0374
H6	1.2180	2.1854	3.2066	2.0374	2.0374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.038
C2	B1	H5	105.038	C2	B1	H6	105.038
H4	B1	H5	113.517	H4	B1	H6	113.517
H5	B1	H6	113.517

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

using model chemistry: B97D3/6-311G*

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	-0.325
2	C	0.249
3	O	-0.112
4	H	0.063
5	H	0.063
6	H	0.063

	x	y	z	Total
	0.000	0.000	1.358	1.358
CHELPG
AIM
ESP

<r²>	48.149
(<r²>)^1/2	6.939

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

using model chemistry: B97D3/6-311G*

States and conformations

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