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	hartrees
Energy at 0K	-139.201306
Energy at 298.15K
HF Energy	-139.201306
Nuclear repulsion energy	55.765786

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	2493	2407	0.19	173.27	0.00	0.00
2	A₁	2103	2031	359.01	42.72	0.28	0.44
3	A₁	1095	1057	0.32	27.19	0.69	0.82
4	A₁	776	749	20.65	5.64	0.22	0.36
5	E	2559	2471	29.07	97.72	0.75	0.86
5	E	2559	2471	29.07	97.72	0.75	0.86
6	E	1136	1097	1.49	25.91	0.75	0.86
6	E	1136	1097	1.49	25.91	0.75	0.86
7	E	845	816	2.12	0.07	0.75	0.86
7	E	845	816	2.12	0.07	0.75	0.86
8	E	343	331	9.38	0.39	0.75	0.86
8	E	343	331	9.38	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.348
C2	0.000	0.000	0.179
O3	0.000	0.000	1.339
H4	0.000	1.165	-1.681
H5	1.009	-0.582	-1.681
H6	-1.009	-0.582	-1.681

	B1	C2	O3	H4	H5	H6
B1		1.5274	2.6876	1.2113	1.2113	1.2113
C2	1.5274		1.1602	2.1948	2.1948	2.1948
O3	2.6876	1.1602		3.2372	3.2372	3.2372
H4	1.2113	2.1948	3.2372		2.0172	2.0172
H5	1.2113	2.1948	3.2372	2.0172		2.0172
H6	1.2113	2.1948	3.2372	2.0172	2.0172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.950
C2	B1	H5	105.950	C2	B1	H6	105.950
H4	B1	H5	112.751	H4	B1	H6	112.751
H5	B1	H6	112.751

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

using model chemistry: TPSSh/3-21G*

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	-0.195
2	C	0.336
3	O	-0.337
4	H	0.066
5	H	0.066
6	H	0.066

	x	y	z	Total
	0.000	0.000	1.508	1.508
CHELPG
AIM
ESP

<r²>	48.847
(<r²>)^1/2	6.989

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

using model chemistry: TPSSh/3-21G*

States and conformations

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