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	hartrees
Energy at 0K	-139.975185
Energy at 298.15K	-139.977462
HF Energy	-139.975185
Nuclear repulsion energy	56.782718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2461	2461	0.94
2	A₁	2263	2263	485.56
3	A₁	1103	1103	3.81
4	A₁	753	753	34.99
5	E	2540	2540	46.36
5	E	2540	2540	46.44
6	E	1127	1127	0.01
6	E	1127	1127	0.01
7	E	829	829	4.53
7	E	829	829	4.53
8	E	304	304	6.34
8	E	303	303	6.37

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.337
C2	0.000	0.000	0.186
O3	0.000	0.000	1.310
H4	0.000	1.169	-1.636
H5	1.012	-0.584	-1.636
H6	-1.012	-0.584	-1.636

	B1	C2	O3	H4	H5	H6
B1		1.5228	2.6473	1.2063	1.2063	1.2063
C2	1.5228		1.1245	2.1640	2.1640	2.1640
O3	2.6473	1.1245		3.1691	3.1691	3.1691
H4	1.2063	2.1640	3.1691		2.0244	2.0244
H5	1.2063	2.1640	3.1691	2.0244		2.0244
H6	1.2063	2.1640	3.1691	2.0244	2.0244

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.326
C2	B1	H5	104.326	C2	B1	H6	104.326
H4	B1	H5	114.089	H4	B1	H6	114.089
H5	B1	H6	114.089

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

using model chemistry: wB97X-D/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	-0.459
2	C	0.352
3	O	-0.079
4	H	0.062
5	H	0.062
6	H	0.062

	x	y	z	Total
	0.000	0.000	1.573	1.573
CHELPG
AIM
ESP

	x	y	z
x	3.906	0.000	0.000
y	0.000	3.906	-0.000
z	0.000	-0.000	6.323

<r²>	47.491
(<r²>)^1/2	6.891

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

using model chemistry: wB97X-D/cc-pCVTZ

States and conformations

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