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	hartrees
Energy at 0K	-139.827688
Energy at 298.15K
HF Energy	-139.827688
Nuclear repulsion energy	56.496765

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	2458	0.08	289.46	0.00	0.00
2	A₁	2224	2224	507.84	64.90	0.30	0.47
3	A₁	1068	1068	0.91	13.76	0.40	0.57
4	A₁	776	776	29.71	12.79	0.10	0.18
5	E	2542	2542	36.38	106.28	0.75	0.86
5	E	2542	2542	36.38	106.37	0.75	0.86
6	E	1090	1090	0.02	10.19	0.75	0.86
6	E	1090	1090	0.02	10.19	0.75	0.86
7	E	800	800	4.81	0.50	0.75	0.86
7	E	800	800	4.81	0.50	0.75	0.86
8	E	297	297	4.34	0.42	0.75	0.86
8	E	297	297	4.34	0.42	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.338
C2	0.000	0.000	0.181
O3	0.000	0.000	1.316
H4	0.000	1.178	-1.641
H5	1.020	-0.589	-1.641
H6	-1.020	-0.589	-1.641

	B1	C2	O3	H4	H5	H6
B1		1.5192	2.6538	1.2163	1.2163	1.2163
C2	1.5192		1.1346	2.1699	2.1699	2.1699
O3	2.6538	1.1346		3.1829	3.1829	3.1829
H4	1.2163	2.1699	3.1829		2.0403	2.0403
H5	1.2163	2.1699	3.1829	2.0403		2.0403
H6	1.2163	2.1699	3.1829	2.0403	2.0403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.427
C2	B1	H5	104.427	C2	B1	H6	104.427
H4	B1	H5	114.009	H4	B1	H6	114.009
H5	B1	H6	114.009

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	-1.886
2	C	0.798
3	O	-0.494
4	H	0.527
5	H	0.527
6	H	0.527

	x	y	z	Total
	0.000	0.000	1.303	1.303
CHELPG
AIM
ESP

<r²>	47.767
(<r²>)^1/2	6.911

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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