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	hartrees
Energy at 0K	-140.032944
Energy at 298.15K
HF Energy	-140.032944
Nuclear repulsion energy	56.492386

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	2466	2466	0.90	278.28	0.00	0.00
2	A₁	2184	2184	462.84	68.11	0.28	0.44
3	A₁	1090	1090	3.21	17.12	0.34	0.51
4	A₁	749	749	26.65	9.99	0.09	0.17
5	E	2532	2532	43.18	106.15	0.75	0.86
5	E	2532	2532	43.18	106.20	0.75	0.86
6	E	1123	1123	0.00	9.66	0.75	0.86
6	E	1123	1123	0.00	9.70	0.75	0.86
7	E	823	823	2.65	0.44	0.75	0.86
7	E	823	823	2.65	0.46	0.75	0.86
8	E	300	300	4.83	0.44	0.75	0.86
8	E	300	300	4.83	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.342
C2	0.000	0.000	0.184
O3	0.000	0.000	1.318
H4	0.000	1.169	-1.646
H5	1.012	-0.584	-1.646
H6	-1.012	-0.584	-1.646

	B1	C2	O3	H4	H5	H6
B1		1.5268	2.6604	1.2073	1.2073	1.2073
C2	1.5268		1.1336	2.1716	2.1716	2.1716
O3	2.6604	1.1336		3.1860	3.1860	3.1860
H4	1.2073	2.1716	3.1860		2.0239	2.0239
H5	1.2073	2.1716	3.1860	2.0239		2.0239
H6	1.2073	2.1716	3.1860	2.0239	2.0239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.565
C2	B1	H5	104.565	C2	B1	H6	104.565
H4	B1	H5	113.900	H4	B1	H6	113.900
H5	B1	H6	113.900

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

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.939
2	C	0.491
3	O	-0.817
4	H	-0.204
5	H	-0.204
6	H	-0.204

	x	y	z	Total
	0.000	0.000	1.358	1.358
CHELPG
AIM
ESP

<r²>	47.798
(<r²>)^1/2	6.914

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

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

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