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	hartrees
Energy at 0K	-139.930089
Energy at 298.15K
HF Energy	-139.752711
Nuclear repulsion energy	56.578725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2487	2487	1.31
2	A₁	2177	2177	407.47
3	A₁	1105	1105	6.51
4	A₁	733	733	33.39
5	E	2556	2556	47.47
5	E	2556	2556	47.48
6	E	1135	1135	0.03
6	E	1135	1135	0.03
7	E	830	830	2.99
7	E	830	830	2.99
8	E	306	306	6.02
8	E	306	306	6.02

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.344
C2	0.000	0.000	0.186
O3	0.000	0.000	1.316
H4	0.000	1.165	-1.642
H5	1.009	-0.582	-1.642
H6	-1.009	-0.582	-1.642

	B1	C2	O3	H4	H5	H6
B1		1.5297	2.6603	1.2023	1.2023	1.2023
C2	1.5297		1.1306	2.1674	2.1674	2.1674
O3	2.6603	1.1306		3.1795	3.1795	3.1795
H4	1.2023	2.1674	3.1795		2.0175	2.0175
H5	1.2023	2.1674	3.1795	2.0175		2.0175
H6	1.2023	2.1674	3.1795	2.0175	2.0175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.356
C2	B1	H5	104.356	C2	B1	H6	104.356
H4	B1	H5	114.066	H4	B1	H6	114.066
H5	B1	H6	114.066

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

using model chemistry: B2PLYP/aug-cc-pVQZ

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	0.590
2	C	0.459
3	O	-0.435
4	H	-0.205
5	H	-0.205
6	H	-0.205

	x	y	z	Total
	0.000	0.000	1.605	1.605
CHELPG
AIM
ESP

	x	y	z
x	4.157	-0.014	-0.018
y	-0.014	4.157	0.000
z	-0.018	0.000	6.739

<r²>	47.896
(<r²>)^1/2	6.921

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

using model chemistry: B2PLYP/aug-cc-pVQZ

States and conformations

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