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	hartrees
Energy at 0K	-139.980005
Energy at 298.15K
HF Energy	-139.980005
Nuclear repulsion energy	56.833999

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	2474	2474	0.23	279.47	0.00	0.00
2	A₁	2242	2242	501.56	67.14	0.29	0.45
3	A₁	1087	1087	1.40	13.43	0.39	0.56
4	A₁	773	773	31.44	10.99	0.10	0.17
5	E	2550	2550	36.28	101.32	0.75	0.86
5	E	2550	2550	36.28	101.10	0.75	0.86
6	E	1110	1110	0.01	9.05	0.75	0.86
6	E	1110	1110	0.01	9.07	0.75	0.86
7	E	815	815	4.94	0.48	0.75	0.86
7	E	815	815	4.94	0.50	0.75	0.86
8	E	303	303	4.68	0.44	0.75	0.86
8	E	303	303	4.68	0.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.332
C2	0.000	0.000	0.182
O3	0.000	0.000	1.309
H4	0.000	1.168	-1.634
H5	1.012	-0.584	-1.634
H6	-1.012	-0.584	-1.634

	B1	C2	O3	H4	H5	H6
B1		1.5140	2.6407	1.2064	1.2064	1.2064
C2	1.5140		1.1266	2.1592	2.1592	2.1592
O3	2.6407	1.1266		3.1660	3.1660	3.1660
H4	1.2064	2.1592	3.1660		2.0231	2.0231
H5	1.2064	2.1592	3.1660	2.0231		2.0231
H6	1.2064	2.1592	3.1660	2.0231	2.0231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	104.494
C2	B1	H5	104.494	C2	B1	H6	104.494
H4	B1	H5	113.956	H4	B1	H6	113.956
H5	B1	H6	113.956

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

using model chemistry: mPW1PW91/daug-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	0.647
2	C	0.427
3	O	-0.790
4	H	-0.095
5	H	-0.095
6	H	-0.095

	x	y	z	Total
	0.000	0.000	1.343	1.343
CHELPG
AIM
ESP

<r²>	47.316
(<r²>)^1/2	6.879

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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