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	hartrees
Energy at 0K	-139.986820
Energy at 298.15K
HF Energy	-139.986820
Nuclear repulsion energy	56.295882

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	2410	2410	0.49	281.15	0.00	0.00
2	A₁	2105	2105	473.92	62.79	0.29	0.45
3	A₁	1057	1057	0.14	16.60	0.38	0.55
4	A₁	762	762	24.75	17.53	0.12	0.21
5	E	2463	2463	33.69	115.38	0.75	0.86
5	E	2463	2463	33.69	115.59	0.75	0.86
6	E	1077	1077	0.03	9.99	0.75	0.86
6	E	1077	1077	0.03	10.10	0.75	0.86
7	E	797	797	3.58	0.24	0.75	0.86
7	E	797	797	3.58	0.25	0.75	0.85
8	E	300	300	3.42	0.45	0.75	0.86
8	E	300	300	3.42	0.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.338
C2	0.000	0.000	0.179
O3	0.000	0.000	1.323
H4	0.000	1.169	-1.658
H5	1.012	-0.584	-1.658
H6	-1.012	-0.584	-1.658

	B1	C2	O3	H4	H5	H6
B1		1.5171	2.6611	1.2118	1.2118	1.2118
C2	1.5171		1.1440	2.1778	2.1778	2.1778
O3	2.6611	1.1440		3.2025	3.2025	3.2025
H4	1.2118	2.1778	3.2025		2.0242	2.0242
H5	1.2118	2.1778	3.2025	2.0242		2.0242
H6	1.2118	2.1778	3.2025	2.0242	2.0242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.336
C2	B1	H5	105.336	C2	B1	H6	105.336
H4	B1	H5	113.271	H4	B1	H6	113.271
H5	B1	H6	113.271

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

using model chemistry: BLYP/daug-cc-pVTZ

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	1.142
2	C	0.266
3	O	-0.712
4	H	-0.232
5	H	-0.232
6	H	-0.232

	x	y	z	Total
	0.000	0.000	1.165	1.165
CHELPG
AIM
ESP

<r²>	48.101
(<r²>)^1/2	6.936

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

using model chemistry: BLYP/daug-cc-pVTZ

States and conformations

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