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	hartrees
Energy at 0K	-138.183221
Energy at 298.15K
HF Energy	-138.183221
Nuclear repulsion energy	55.176091

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	2848	2848	20.70	73.05	0.00	0.00
2	A₁	2172	2172	135.57	24.26	0.19	0.32
3	A₁	1261	1261	3.57	22.80	0.51	0.68
4	A₁	779	779	34.55	3.06	0.33	0.49
5	E	2989	2989	0.83	61.23	0.75	0.86
5	E	2989	2989	0.83	61.22	0.75	0.86
6	E	1324	1324	0.06	19.77	0.75	0.86
6	E	1324	1324	0.06	19.77	0.75	0.86
7	E	933	933	5.26	0.04	0.75	0.86
7	E	933	933	5.26	0.04	0.75	0.86
8	E	295	295	3.93	0.10	0.75	0.86
8	E	295	295	3.93	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.372
C2	0.000	0.000	0.168
O3	0.000	0.000	1.361
H4	0.000	1.139	-1.679
H5	0.986	-0.569	-1.679
H6	-0.986	-0.569	-1.679

	B1	C2	O3	H4	H5	H6
B1		1.5395	2.7329	1.1797	1.1797	1.1797
C2	1.5395		1.1934	2.1698	2.1698	2.1698
O3	2.7329	1.1934		3.2466	3.2466	3.2466
H4	1.1797	2.1698	3.2466		1.9728	1.9728
H5	1.1797	2.1698	3.2466	1.9728		1.9728
H6	1.1797	2.1698	3.2466	1.9728	1.9728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.103
C2	B1	H5	105.103	C2	B1	H6	105.103
H4	B1	H5	113.464	H4	B1	H6	113.464
H5	B1	H6	113.464

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

using model chemistry: TPSSh/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	-0.092
2	C	0.244
3	O	-0.049
4	H	-0.034
5	H	-0.034
6	H	-0.034

	x	y	z	Total
	0.000	0.000	2.370	2.370
CHELPG
AIM
ESP

<r²>	48.229
(<r²>)^1/2	6.945

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

using model chemistry: TPSSh/STO-3G

States and conformations

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