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	hartrees
Energy at 0K	-139.851815
Energy at 298.15K	-139.854075
HF Energy	-139.851815
Nuclear repulsion energy	56.820060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2468	2468	0.24
2	A₁	2244	2244	487.70
3	A₁	1081	1081	0.78
4	A₁	776	776	31.49
5	E	2546	2546	33.18
5	E	2546	2546	33.19
6	E	1103	1103	0.04
6	E	1103	1103	0.04
7	E	811	811	5.58
7	E	811	811	5.59
8	E	302	302	4.77
8	E	302	302	4.78

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.331
C2	0.000	0.000	0.182
O3	0.000	0.000	1.309
H4	0.000	1.170	-1.634
H5	1.013	-0.585	-1.634
H6	-1.013	-0.585	-1.634

	B1	C2	O3	H4	H5	H6
B1		1.5129	2.6400	1.2082	1.2082	1.2082
C2	1.5129		1.1272	2.1597	2.1597	2.1597
O3	2.6400	1.1272		3.1666	3.1666	3.1666
H4	1.2082	2.1597	3.1666		2.0260	2.0260
H5	1.2082	2.1597	3.1666	2.0260		2.0260
H6	1.2082	2.1597	3.1666	2.0260	2.0260

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.506
C2	B1	H5	104.506	C2	B1	H6	104.506
H4	B1	H5	113.947	H4	B1	H6	113.947
H5	B1	H6	113.947

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

using model chemistry: PBE1PBE/cc-pCVTZ

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	-0.405
2	C	0.334
3	O	-0.076
4	H	0.049
5	H	0.049
6	H	0.049

	x	y	z	Total
	0.000	0.000	1.393	1.393
CHELPG
AIM
ESP

<r²>	47.320
(<r²>)^1/2	6.879

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

using model chemistry: PBE1PBE/cc-pCVTZ

States and conformations

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