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	hartrees
Energy at 0K	-139.923561
Energy at 298.15K
HF Energy	-139.923561
Nuclear repulsion energy	56.380234

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	2504	2504	0.94	292.37	0.00	0.00
2	A₁	2274	2274	482.53	80.33	0.29	0.46
3	A₁	1087	1087	8.59	17.24	0.32	0.48
4	A₁	717	717	28.35	4.26	0.05	0.09
5	E	2588	2588	48.34	104.66	0.75	0.86
5	E	2588	2588	48.41	104.59	0.75	0.86
6	E	1123	1123	0.00	9.84	0.75	0.86
6	E	1123	1123	0.00	9.80	0.75	0.86
7	E	822	822	2.72	0.68	0.75	0.86
7	E	822	822	2.72	0.68	0.75	0.86
8	E	299	299	6.56	0.30	0.75	0.86
8	E	299	299	6.64	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.355
C2	0.000	0.000	0.191
O3	0.000	0.000	1.320
H4	0.000	1.176	-1.642
H5	1.019	-0.588	-1.642
H6	-1.019	-0.588	-1.642

	B1	C2	O3	H4	H5	H6
B1		1.5465	2.6750	1.2108	1.2108	1.2108
C2	1.5465		1.1285	2.1781	2.1781	2.1781
O3	2.6750	1.1285		3.1867	3.1867	3.1867
H4	1.2108	2.1781	3.1867		2.0376	2.0376
H5	1.2108	2.1781	3.1867	2.0376		2.0376
H6	1.2108	2.1781	3.1867	2.0376	2.0376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	103.693
C2	B1	H5	103.693	C2	B1	H6	103.693
H4	B1	H5	114.579	H4	B1	H6	114.579
H5	B1	H6	114.579

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

using model chemistry: M06-2X/aug-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	-1.787
2	C	0.378
3	O	-0.214
4	H	0.541
5	H	0.541
6	H	0.541

	x	y	z	Total
	0.000	0.000	1.510	1.510
CHELPG
AIM
ESP

	x	y	z
x	4.192	0.000	0.000
y	0.000	4.191	0.001
z	0.000	0.001	6.602

<r²>	48.217
(<r²>)^1/2	6.944

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

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

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