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	hartrees
Energy at 0K	-139.902565
Energy at 298.15K	-139.904746
HF Energy	-139.902565
Nuclear repulsion energy	55.952941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2377	2377	1.78
2	A₁	2127	2127	447.15
3	A₁	1036	1036	0.28
4	A₁	749	749	20.84
5	E	2456	2456	44.73
5	E	2456	2456	44.72
6	E	1059	1059	0.12
6	E	1059	1059	0.12
7	E	783	783	3.93
7	E	783	783	3.92
8	E	286	286	3.87
8	E	286	286	3.88

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.349
C2	0.000	0.000	0.183
O3	0.000	0.000	1.329
H4	0.000	1.186	-1.662
H5	1.027	-0.593	-1.662
H6	-1.027	-0.593	-1.662

	B1	C2	O3	H4	H5	H6
B1		1.5316	2.6784	1.2265	1.2265	1.2265
C2	1.5316		1.1467	2.1930	2.1930	2.1930
O3	2.6784	1.1467		3.2179	3.2179	3.2179
H4	1.2265	2.1930	3.2179		2.0540	2.0540
H5	1.2265	2.1930	3.2179	2.0540		2.0540
H6	1.2265	2.1930	3.2179	2.0540	2.0540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.787
C2	B1	H5	104.788	C2	B1	H6	104.788
H4	B1	H5	113.721	H4	B1	H6	113.721
H5	B1	H6	113.721

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

using model chemistry: B97D3/cc-pCVDZ

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	-0.195
2	C	0.263
3	O	-0.011
4	H	-0.019
5	H	-0.019
6	H	-0.019

	x	y	z	Total
	0.000	0.000	1.377	1.377
CHELPG
AIM
ESP

	x	y	z
x	3.692	0.000	0.000
y	0.000	3.692	-0.000
z	0.000	-0.000	6.345

<r²>	48.249
(<r²>)^1/2	6.946

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

using model chemistry: B97D3/cc-pCVDZ

States and conformations

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