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	hartrees
Energy at 0K	-139.993279
Energy at 298.15K
HF Energy	-139.993279
Nuclear repulsion energy	56.403593

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	2481	2395	2.19	173.51	0.00	0.00
2	A₁	2199	2122	419.66	54.93	0.25	0.40
3	A₁	1098	1060	2.76	18.97	0.58	0.74
4	A₁	755	729	25.35	6.70	0.19	0.32
5	E	2552	2463	39.17	98.70	0.75	0.86
5	E	2552	2463	39.17	98.70	0.75	0.86
6	E	1131	1091	0.01	19.82	0.75	0.86
6	E	1131	1091	0.01	19.82	0.75	0.86
7	E	832	803	3.86	0.00	0.75	0.86
7	E	832	803	3.86	0.00	0.75	0.86
8	E	306	296	5.49	0.21	0.75	0.86
8	E	306	296	5.49	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.344
C2	0.000	0.000	0.184
O3	0.000	0.000	1.320
H4	0.000	1.170	-1.647
H5	1.013	-0.585	-1.647
H6	-1.013	-0.585	-1.647

	B1	C2	O3	H4	H5	H6
B1		1.5282	2.6646	1.2082	1.2082	1.2082
C2	1.5282		1.1363	2.1729	2.1729	2.1729
O3	2.6646	1.1363		3.1898	3.1898	3.1898
H4	1.2082	2.1729	3.1898		2.0258	2.0258
H5	1.2082	2.1729	3.1898	2.0258		2.0258
H6	1.2082	2.1729	3.1898	2.0258	2.0258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.526
C2	B1	H5	104.526	C2	B1	H6	104.526
H4	B1	H5	113.931	H4	B1	H6	113.931
H5	B1	H6	113.931

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.397
2	C	0.482
3	O	-0.122
4	H	0.012
5	H	0.012
6	H	0.012

	x	y	z	Total
	0.000	0.000	1.509	1.509
CHELPG
AIM
ESP

<r²>	47.641
(<r²>)^1/2	6.902

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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