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	hartrees
Energy at 0K	-140.043755
Energy at 298.15K
HF Energy	-140.043755
Nuclear repulsion energy	56.562468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2467	2467	0.98
2	A₁	2188	2188	459.04
3	A₁	1093	1093	3.04
4	A₁	751	751	26.81
5	E	2532	2532	42.81
5	E	2532	2532	42.80
6	E	1124	1124	0.00
6	E	1124	1124	0.00
7	E	823	823	2.82
7	E	823	823	2.82
8	E	300	300	5.00
8	E	300	300	5.00

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.341
C2	0.000	0.000	0.184
O3	0.000	0.000	1.316
H4	0.000	1.167	-1.645
H5	1.011	-0.584	-1.645
H6	-1.011	-0.584	-1.645

	B1	C2	O3	H4	H5	H6
B1		1.5251	2.6569	1.2064	1.2064	1.2064
C2	1.5251		1.1318	2.1700	2.1700	2.1700
O3	2.6569	1.1318		3.1828	3.1828	3.1828
H4	1.2064	2.1700	3.1828		2.0221	2.0221
H5	1.2064	2.1700	3.1828	2.0221		2.0221
H6	1.2064	2.1700	3.1828	2.0221	2.0221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.597
C2	B1	H5	104.597	C2	B1	H6	104.597
H4	B1	H5	113.874	H4	B1	H6	113.874
H5	B1	H6	113.874

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

using model chemistry: TPSSh/cc-pCVQZ

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	-0.365
2	C	0.357
3	O	-0.040
4	H	0.016
5	H	0.016
6	H	0.016

	x	y	z	Total
	0.000	0.000	1.383	1.383
CHELPG
AIM
ESP

<r²>	47.691
(<r²>)^1/2	6.906

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

using model chemistry: TPSSh/cc-pCVQZ

States and conformations

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