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	hartrees
Energy at 0K	-138.111239
Energy at 298.15K
HF Energy	-138.111239
Nuclear repulsion energy	55.543216

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	2859	2513	21.28	72.89	0.00	0.00
2	A₁	2234	1963	154.46	26.22	0.20	0.33
3	A₁	1264	1111	1.35	21.53	0.53	0.69
4	A₁	806	709	39.37	3.17	0.33	0.50
5	E	3008	2644	1.53	60.00	0.75	0.86
5	E	3008	2644	1.53	60.00	0.75	0.86
6	E	1318	1158	0.01	19.58	0.75	0.86
6	E	1318	1158	0.01	19.58	0.75	0.86
7	E	932	819	8.98	0.08	0.75	0.86
7	E	932	819	8.98	0.08	0.75	0.86
8	E	301	265	4.15	0.09	0.75	0.86
8	E	301	265	4.15	0.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.360
C2	0.000	0.000	0.166
O3	0.000	0.000	1.351
H4	0.000	1.136	-1.669
H5	0.984	-0.568	-1.669
H6	-0.984	-0.568	-1.669

	B1	C2	O3	H4	H5	H6
B1		1.5255	2.7107	1.1777	1.1777	1.1777
C2	1.5255		1.1852	2.1580	2.1580	2.1580
O3	2.7107	1.1852		3.2265	3.2265	3.2265
H4	1.1777	2.1580	3.2265		1.9684	1.9684
H5	1.1777	2.1580	3.2265	1.9684		1.9684
H6	1.1777	2.1580	3.2265	1.9684	1.9684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.209
C2	B1	H5	105.209	C2	B1	H6	105.209
H4	B1	H5	113.376	H4	B1	H6	113.376
H5	B1	H6	113.376

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

using model chemistry: mPW1PW91/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	-0.142
2	C	0.265
3	O	-0.059
4	H	-0.021
5	H	-0.021
6	H	-0.021

	x	y	z	Total
	0.000	0.000	2.319	2.319
CHELPG
AIM
ESP

<r²>	47.691
(<r²>)^1/2	6.906

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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