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	hartrees
Energy at 0K	-138.082834
Energy at 298.15K
HF Energy	-138.082834
Nuclear repulsion energy	54.770192

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	2738	2534	24.20	73.61	0.00	0.00
2	A₁	2074	1919	123.47	18.50	0.19	0.31
3	A₁	1213	1123	0.38	21.25	0.54	0.70
4	A₁	783	724	30.65	6.05	0.31	0.47
5	E	2864	2650	1.54	64.10	0.75	0.86
5	E	2864	2650	1.54	64.10	0.75	0.86
6	E	1263	1169	0.00	19.46	0.75	0.86
6	E	1263	1169	0.00	19.46	0.75	0.86
7	E	894	828	6.47	0.04	0.75	0.86
7	E	894	828	6.47	0.04	0.75	0.86
8	E	290	268	2.58	0.09	0.75	0.86
8	E	290	268	2.58	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.373
C2	0.000	0.000	0.163
O3	0.000	0.000	1.372
H4	0.000	1.146	-1.695
H5	0.992	-0.573	-1.695
H6	-0.992	-0.573	-1.695

	B1	C2	O3	H4	H5	H6
B1		1.5363	2.7450	1.1902	1.1902	1.1902
C2	1.5363		1.2087	2.1832	2.1832	2.1832
O3	2.7450	1.2087		3.2741	3.2741	3.2741
H4	1.1902	2.1832	3.2741		1.9845	1.9845
H5	1.1902	2.1832	3.2741	1.9845		1.9845
H6	1.1902	2.1832	3.2741	1.9845	1.9845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.701
C2	B1	H5	105.701	C2	B1	H6	105.701
H4	B1	H5	112.964	H4	B1	H6	112.964
H5	B1	H6	112.964

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

using model chemistry: BLYP/STO-3G

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	-0.100
2	C	0.219
3	O	-0.042
4	H	-0.026
5	H	-0.026
6	H	-0.026

	x	y	z	Total
	0.000	0.000	2.188	2.188
CHELPG
AIM
ESP

<r²>	48.577
(<r²>)^1/2	6.970

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

using model chemistry: BLYP/STO-3G

States and conformations

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