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	hartrees
Energy at 0K	-139.848876
Energy at 298.15K
HF Energy	-139.848876
Nuclear repulsion energy	56.816864

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	2470	2374	0.22	249.28	0.00	0.00
2	A₁	2246	2158	494.82	58.52	0.34	0.50
3	A₁	1081	1039	0.74	12.70	0.58	0.73
4	A₁	779	748	31.54	9.83	0.13	0.23
5	E	2547	2448	33.28	101.63	0.75	0.86
5	E	2547	2448	33.28	101.62	0.75	0.86
6	E	1103	1060	0.04	13.83	0.75	0.86
6	E	1103	1060	0.04	13.83	0.75	0.86
7	E	810	778	5.50	0.25	0.75	0.86
7	E	810	778	5.50	0.25	0.75	0.86
8	E	299	287	4.74	0.23	0.75	0.86
8	E	299	287	4.74	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.331
C2	0.000	0.000	0.181
O3	0.000	0.000	1.309
H4	0.000	1.170	-1.634
H5	1.013	-0.585	-1.634
H6	-1.013	-0.585	-1.634

	B1	C2	O3	H4	H5	H6
B1		1.5118	2.6397	1.2081	1.2081	1.2081
C2	1.5118		1.1279	2.1590	2.1590	2.1590
O3	2.6397	1.1279		3.1666	3.1666	3.1666
H4	1.2081	2.1590	3.1666		2.0257	2.0257
H5	1.2081	2.1590	3.1666	2.0257		2.0257
H6	1.2081	2.1590	3.1666	2.0257	2.0257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.525
C2	B1	H5	104.525	C2	B1	H6	104.525
H4	B1	H5	113.932	H4	B1	H6	113.932
H5	B1	H6	113.932

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

using model chemistry: PBE1PBE/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	-0.457
2	C	0.317
3	O	-0.016
4	H	0.052
5	H	0.052
6	H	0.052

	x	y	z	Total
	0.000	0.000	1.391	1.391
CHELPG
AIM
ESP

<r²>	47.314
(<r²>)^1/2	6.879

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

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

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