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	hartrees
Energy at 0K	-139.953708
Energy at 298.15K
HF Energy	-139.953708
Nuclear repulsion energy	56.641748

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	2459	2459	2.18	210.45	0.00	0.00
2	A₁	2268	2268	502.81	64.48	0.37	0.54
3	A₁	1097	1097	3.20	16.39	0.61	0.76
4	A₁	752	752	33.32	4.84	0.10	0.19
5	E	2541	2541	51.66	109.71	0.75	0.86
5	E	2541	2541	51.78	109.84	0.75	0.86
6	E	1125	1125	0.06	20.94	0.75	0.86
6	E	1125	1125	0.06	20.92	0.75	0.86
7	E	835	835	3.58	0.17	0.75	0.86
7	E	835	835	3.56	0.17	0.75	0.86
8	E	312	312	8.49	0.36	0.75	0.86
8	E	312	312	8.50	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.341
C2	0.000	0.000	0.187
O3	0.000	0.000	1.313
H4	0.000	1.171	-1.643
H5	1.014	-0.586	-1.643
H6	-1.014	-0.586	-1.643

	B1	C2	O3	H4	H5	H6
B1		1.5280	2.6542	1.2096	1.2096	1.2096
C2	1.5280		1.1262	2.1726	2.1726	2.1726
O3	2.6542	1.1262		3.1796	3.1796	3.1796
H4	1.2096	2.1726	3.1796		2.0289	2.0289
H5	1.2096	2.1726	3.1796	2.0289		2.0289
H6	1.2096	2.1726	3.1796	2.0289	2.0289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.449
C2	B1	H5	104.449	C2	B1	H6	104.449
H4	B1	H5	113.992	H4	B1	H6	113.992
H5	B1	H6	113.992

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

using model chemistry: wB97X-D/6-311G*

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	-0.404
2	C	0.299
3	O	-0.118
4	H	0.075
5	H	0.075
6	H	0.075

	x	y	z	Total
	0.000	0.000	1.659	1.659
CHELPG
AIM
ESP

	x	y	z
x	3.748	0.000	0.000
y	0.000	3.749	-0.000
z	0.000	-0.000	6.073

<r²>	47.829
(<r²>)^1/2	6.916

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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