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	hartrees
Energy at 0K	-140.033803
Energy at 298.15K	-140.036068
HF Energy	-140.033803
Nuclear repulsion energy	56.510789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2467	2467	1.16
2	A₁	2188	2188	448.99
3	A₁	1092	1092	2.89
4	A₁	749	749	26.73
5	E	2532	2532	41.89
5	E	2532	2532	41.89
6	E	1124	1124	0.00
6	E	1124	1124	0.00
7	E	824	824	2.95
7	E	824	824	2.95
8	E	301	301	5.18
8	E	301	301	5.19

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.342
C2	0.000	0.000	0.184
O3	0.000	0.000	1.318
H4	0.000	1.168	-1.646
H5	1.012	-0.584	-1.646
H6	-1.012	-0.584	-1.646

	B1	C2	O3	H4	H5	H6
B1		1.5263	2.6593	1.2073	1.2073	1.2073
C2	1.5263		1.1331	2.1716	2.1716	2.1716
O3	2.6593	1.1331		3.1856	3.1856	3.1856
H4	1.2073	2.1716	3.1856		2.0236	2.0236
H5	1.2073	2.1716	3.1856	2.0236		2.0236
H6	1.2073	2.1716	3.1856	2.0236	2.0236

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.599
C2	B1	H5	104.599	C2	B1	H6	104.599
H4	B1	H5	113.873	H4	B1	H6	113.873
H5	B1	H6	113.872

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

using model chemistry: TPSSh/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	-0.261
2	C	0.322
3	O	-0.076
4	H	0.005
5	H	0.005
6	H	0.005

	x	y	z	Total
	0.000	0.000	1.425	1.425
CHELPG
AIM
ESP

<r²>	47.745
(<r²>)^1/2	6.910

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

using model chemistry: TPSSh/cc-pCVTZ

States and conformations

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