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	hartrees
Energy at 0K	-139.991480
Energy at 298.15K
HF Energy	-139.991480
Nuclear repulsion energy	56.094504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	2473	2405	2.45	233.63	0.00	0.01
2	A₁	2185	2125	451.98	55.21	0.32	0.48
3	A₁	1079	1049	2.89	17.86	0.61	0.76
4	A₁	750	729	23.21	6.94	0.16	0.27
5	E	2550	2479	52.20	108.58	0.75	0.86
5	E	2550	2479	52.20	108.58	0.75	0.86
6	E	1110	1080	0.03	20.04	0.75	0.86
6	E	1110	1080	0.03	20.04	0.75	0.86
7	E	816	793	2.61	0.07	0.75	0.86
7	E	816	793	2.61	0.07	0.75	0.86
8	E	297	289	5.81	0.34	0.75	0.86
8	E	297	289	5.81	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.352
C2	0.000	0.000	0.186
O3	0.000	0.000	1.327
H4	0.000	1.180	-1.656
H5	1.022	-0.590	-1.656
H6	-1.022	-0.590	-1.656

	B1	C2	O3	H4	H5	H6
B1		1.5380	2.6788	1.2184	1.2184	1.2184
C2	1.5380		1.1408	2.1875	2.1875	2.1875
O3	2.6788	1.1408		3.2078	3.2078	3.2078
H4	1.2184	2.1875	3.2078		2.0435	2.0435
H5	1.2184	2.1875	3.2078	2.0435		2.0435
H6	1.2184	2.1875	3.2078	2.0435	2.0435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.456
C2	B1	H5	104.456	C2	B1	H6	104.456
H4	B1	H5	113.987	H4	B1	H6	113.987
H5	B1	H6	113.987

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

using model chemistry: TPSSh/cc-pVDZ

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	-0.235
2	C	0.284
3	O	-0.021
4	H	-0.009
5	H	-0.009
6	H	-0.009

	x	y	z	Total
	0.000	0.000	1.568	1.568
CHELPG
AIM
ESP

<r²>	48.205
(<r²>)^1/2	6.943

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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