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	hartrees
Energy at 0K	-137.997067
Energy at 298.15K
HF Energy	-137.997067
Nuclear repulsion energy	55.560261

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	2856	2522	22.03	72.68	0.00	0.00
2	A₁	2235	1974	155.30	25.53	0.20	0.33
3	A₁	1261	1114	0.86	21.20	0.53	0.69
4	A₁	813	718	39.41	3.52	0.33	0.50
5	E	3005	2654	1.71	60.01	0.75	0.86
5	E	3005	2654	1.71	60.01	0.75	0.86
6	E	1314	1160	0.02	19.53	0.75	0.86
6	E	1314	1160	0.02	19.53	0.75	0.86
7	E	929	821	9.46	0.08	0.75	0.86
7	E	929	821	9.46	0.08	0.75	0.86
8	E	302	267	3.91	0.09	0.75	0.86
8	E	302	267	3.91	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.358
C2	0.000	0.000	0.165
O3	0.000	0.000	1.351
H4	0.000	1.137	-1.668
H5	0.984	-0.568	-1.668
H6	-0.984	-0.568	-1.668

	B1	C2	O3	H4	H5	H6
B1		1.5229	2.7085	1.1783	1.1783	1.1783
C2	1.5229		1.1856	2.1571	2.1571	2.1571
O3	2.7085	1.1856		3.2258	3.2258	3.2258
H4	1.1783	2.1571	3.2258		1.9688	1.9688
H5	1.1783	2.1571	3.2258	1.9688		1.9688
H6	1.1783	2.1571	3.2258	1.9688	1.9688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.276
C2	B1	H5	105.276	C2	B1	H6	105.276
H4	B1	H5	113.321	H4	B1	H6	113.321
H5	B1	H6	113.321

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.148
2	C	0.262
3	O	-0.056
4	H	-0.019
5	H	-0.019
6	H	-0.019

	x	y	z	Total
	0.000	0.000	2.307	2.307
CHELPG
AIM
ESP

<r²>	47.636
(<r²>)^1/2	6.902

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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