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	hartrees
Energy at 0K	-139.983693
Energy at 298.15K	-139.985952
HF Energy	-139.983693
Nuclear repulsion energy	56.277440

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2451	2451	2.09
2	A₁	2208	2208	465.45
3	A₁	1074	1074	1.40
4	A₁	752	752	25.75
5	E	2525	2525	45.34
5	E	2525	2525	45.34
6	E	1094	1094	0.11
6	E	1094	1094	0.11
7	E	811	811	4.51
7	E	811	811	4.50
8	E	303	303	5.88
8	E	303	303	5.88

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.346
C2	0.000	0.000	0.186
O3	0.000	0.000	1.322
H4	0.000	1.179	-1.654
H5	1.021	-0.589	-1.654
H6	-1.021	-0.589	-1.654

	B1	C2	O3	H4	H5	H6
B1		1.5313	2.6675	1.2183	1.2183	1.2183
C2	1.5313		1.1362	2.1849	2.1849	2.1849
O3	2.6675	1.1362		3.2009	3.2009	3.2009
H4	1.2183	2.1849	3.2009		2.0413	2.0413
H5	1.2183	2.1849	3.2009	2.0413		2.0413
H6	1.2183	2.1849	3.2009	2.0413	2.0413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.670
C2	B1	H5	104.670	C2	B1	H6	104.670
H4	B1	H5	113.816	H4	B1	H6	113.816
H5	B1	H6	113.816

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

using model chemistry: B3LYP/cc-pCVDZ

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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Number	Element	Mulliken
1	B	-0.207
2	C	0.287
3	O	-0.000
4	H	-0.026
5	H	-0.026
6	H	-0.026

	x	y	z	Total
	0.000	0.000	1.573	1.573
CHELPG
AIM
ESP

<r²>	48.048
(<r²>)^1/2	6.932

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

using model chemistry: B3LYP/cc-pCVDZ

States and conformations

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