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	hartrees
Energy at 0K	-139.979141
Energy at 298.15K
HF Energy	-139.979141
Nuclear repulsion energy	56.274968

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	2474	2385	2.32	228.86	0.00	0.00
2	A₁	2202	2123	504.51	73.79	0.30	0.46
3	A₁	1085	1046	1.56	20.43	0.61	0.76
4	A₁	749	722	28.60	7.59	0.16	0.27
5	E	2538	2447	46.45	121.83	0.75	0.86
5	E	2538	2447	46.45	121.83	0.75	0.86
6	E	1111	1071	0.28	15.67	0.75	0.86
6	E	1111	1071	0.28	15.67	0.75	0.86
7	E	819	790	3.63	0.05	0.75	0.86
7	E	819	790	3.63	0.05	0.75	0.86
8	E	302	291	6.88	0.22	0.75	0.86
8	E	302	291	6.88	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.345
C2	0.000	0.000	0.183
O3	0.000	0.000	1.324
H4	0.000	1.169	-1.654
H5	1.013	-0.585	-1.654
H6	-1.013	-0.585	-1.654

	B1	C2	O3	H4	H5	H6
B1		1.5281	2.6690	1.2094	1.2094	1.2094
C2	1.5281		1.1408	2.1778	2.1778	2.1778
O3	2.6690	1.1408		3.1994	3.1994	3.1994
H4	1.2094	2.1778	3.1994		2.0251	2.0251
H5	1.2094	2.1778	3.1994	2.0251		2.0251
H6	1.2094	2.1778	3.1994	2.0251	2.0251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.811
C2	B1	H5	104.811	C2	B1	H6	104.811
H4	B1	H5	113.702	H4	B1	H6	113.702
H5	B1	H6	113.702

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

using model chemistry: B3LYP/6-31+G**

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	-0.164
2	C	0.368
3	O	-0.206
4	H	0.001
5	H	0.001
6	H	0.001

	x	y	z	Total
	0.000	0.000	1.321	1.321
CHELPG
AIM
ESP

<r²>	48.257
(<r²>)^1/2	6.947

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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