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	hartrees
Energy at 0K	-139.854488
Energy at 298.15K
HF Energy	-139.854488
Nuclear repulsion energy	56.836987

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	2471	2471	0.24	248.43	0.00	0.00
2	A₁	2246	2246	500.60	61.67	0.33	0.50
3	A₁	1082	1082	0.76	12.07	0.54	0.71
4	A₁	779	779	31.48	10.17	0.12	0.22
5	E	2549	2549	35.24	101.40	0.75	0.86
5	E	2549	2549	35.24	101.39	0.75	0.86
6	E	1104	1104	0.04	11.55	0.75	0.86
6	E	1104	1104	0.04	11.55	0.75	0.86
7	E	810	810	5.65	0.46	0.75	0.86
7	E	810	810	5.65	0.46	0.75	0.86
8	E	300	300	4.71	0.27	0.75	0.86
8	E	300	300	4.71	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.331
C2	0.000	0.000	0.181
O3	0.000	0.000	1.308
H4	0.000	1.170	-1.634
H5	1.013	-0.585	-1.634
H6	-1.013	-0.585	-1.634

	B1	C2	O3	H4	H5	H6
B1		1.5120	2.6389	1.2082	1.2082	1.2082
C2	1.5120		1.1269	2.1592	2.1592	2.1592
O3	2.6389	1.1269		3.1659	3.1659	3.1659
H4	1.2082	2.1592	3.1659		2.0258	2.0258
H5	1.2082	2.1592	3.1659	2.0258		2.0258
H6	1.2082	2.1592	3.1659	2.0258	2.0258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.524
C2	B1	H5	104.524	C2	B1	H6	104.524
H4	B1	H5	113.932	H4	B1	H6	113.932
H5	B1	H6	113.932

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

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.335
2	C	0.278
3	O	-0.020
4	H	0.026
5	H	0.026
6	H	0.026

	x	y	z	Total
	0.000	0.000	1.361	1.361
CHELPG
AIM
ESP

<r²>	47.310
(<r²>)^1/2	6.878

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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