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	hartrees
Energy at 0K	-139.920428
Energy at 298.15K
HF Energy	-139.920428
Nuclear repulsion energy	56.387720

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	2491	2491	1.34	170.83	0.00	0.00
2	A₁	2267	2267	468.18	61.54	0.30	0.46
3	A₁	1103	1103	2.33	19.48	0.65	0.79
4	A₁	754	754	32.19	4.06	0.19	0.32
5	E	2578	2578	43.39	91.57	0.75	0.86
5	E	2578	2578	43.49	91.67	0.75	0.86
6	E	1131	1131	0.21	24.03	0.75	0.86
6	E	1131	1131	0.21	24.00	0.75	0.86
7	E	829	829	4.00	0.07	0.75	0.86
7	E	829	829	3.97	0.07	0.75	0.86
8	E	301	301	9.77	0.47	0.75	0.86
8	E	301	301	9.78	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.347
C2	0.000	0.000	0.185
O3	0.000	0.000	1.320
H4	0.000	1.171	-1.646
H5	1.014	-0.586	-1.646
H6	-1.014	-0.586	-1.646

	B1	C2	O3	H4	H5	H6
B1		1.5313	2.6668	1.2089	1.2089	1.2089
C2	1.5313		1.1355	2.1734	2.1734	2.1734
O3	2.6668	1.1355		3.1892	3.1892	3.1892
H4	1.2089	2.1734	3.1892		2.0286	2.0286
H5	1.2089	2.1734	3.1892	2.0286		2.0286
H6	1.2089	2.1734	3.1892	2.0286	2.0286

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.345
C2	B1	H5	104.345	C2	B1	H6	104.345
H4	B1	H5	114.074	H4	B1	H6	114.074
H5	B1	H6	114.074

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

using model chemistry: wB97X-D/6-31G**

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	-0.194
2	C	0.479
3	O	-0.246
4	H	-0.013
5	H	-0.013
6	H	-0.013

	x	y	z	Total
	0.000	0.000	1.585	1.585
CHELPG
AIM
ESP

	x	y	z
x	3.337	0.000	0.000
y	0.000	3.338	-0.000
z	0.000	-0.000	5.808

<r²>	47.831
(<r²>)^1/2	6.916

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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