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	hartrees
Energy at 0K	-139.977522
Energy at 298.15K
HF Energy	-139.977522
Nuclear repulsion energy	56.770385

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	2475	2364	0.90	251.91	0.00	0.00
2	A₁	2263	2161	492.45	68.38	0.34	0.51
3	A₁	1105	1056	3.72	13.51	0.51	0.68
4	A₁	755	721	34.73	6.49	0.09	0.16
5	E	2556	2442	46.97	100.90	0.75	0.86
5	E	2556	2441	47.10	100.94	0.75	0.86
6	E	1127	1077	0.00	12.11	0.75	0.86
6	E	1127	1077	0.00	12.10	0.75	0.86
7	E	830	793	4.70	0.55	0.75	0.86
7	E	830	793	4.66	0.55	0.75	0.86
8	E	307	293	6.31	0.24	0.75	0.86
8	E	307	293	6.32	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.338
C2	0.000	0.000	0.186
O3	0.000	0.000	1.310
H4	0.000	1.169	-1.636
H5	1.013	-0.585	-1.636
H6	-1.013	-0.585	-1.636

	B1	C2	O3	H4	H5	H6
B1		1.5238	2.6482	1.2067	1.2067	1.2067
C2	1.5238		1.1243	2.1652	2.1652	2.1652
O3	2.6482	1.1243		3.1702	3.1702	3.1702
H4	1.2067	2.1652	3.1702		2.0251	2.0251
H5	1.2067	2.1652	3.1702	2.0251		2.0251
H6	1.2067	2.1652	3.1702	2.0251	2.0251

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.325
C2	B1	H5	104.325	C2	B1	H6	104.325
H4	B1	H5	114.090	H4	B1	H6	114.090
H5	B1	H6	114.090

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

using model chemistry: wB97X-D/Def2TZVPP

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	-0.446
2	C	0.300
3	O	-0.016
4	H	0.054
5	H	0.054
6	H	0.054

	x	y	z	Total
	0.000	0.000	1.541	1.541
CHELPG
AIM
ESP

	x	y	z
x	3.894	0.000	0.000
y	0.000	3.895	-0.000
z	0.000	-0.000	6.428

<r²>	47.530
(<r²>)^1/2	6.894

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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