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	hartrees
Energy at 0K	-139.018913
Energy at 298.15K
HF Energy	-139.018913
Nuclear repulsion energy	55.681411

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	2444	2422	0.99	160.03	0.00	0.00
2	A₁	2062	2043	353.08	29.58	0.31	0.47
3	A₁	1052	1042	9.93	20.07	0.75	0.86
4	A₁	825	817	14.25	14.73	0.31	0.47
5	E	2517	2494	11.25	94.25	0.75	0.86
5	E	2517	2494	11.25	94.25	0.75	0.86
6	E	1077	1067	2.51	23.62	0.75	0.86
6	E	1077	1067	2.51	23.62	0.75	0.86
7	E	802	795	6.91	0.11	0.75	0.86
7	E	802	795	6.91	0.11	0.75	0.86
8	E	337	334	4.34	0.34	0.75	0.86
8	E	337	334	4.34	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.336
C2	0.000	0.000	0.171
O3	0.000	0.000	1.341
H4	0.000	1.168	-1.690
H5	1.012	-0.584	-1.690
H6	-1.012	-0.584	-1.690

	B1	C2	O3	H4	H5	H6
B1		1.5072	2.6772	1.2208	1.2208	1.2208
C2	1.5072		1.1700	2.1973	2.1973	2.1973
O3	2.6772	1.1700		3.2483	3.2483	3.2483
H4	1.2208	2.1973	3.2483		2.0237	2.0237
H5	1.2208	2.1973	3.2483	2.0237		2.0237
H6	1.2208	2.1973	3.2483	2.0237	2.0237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	106.844
C2	B1	H5	106.844	C2	B1	H6	106.844
H4	B1	H5	111.966	H4	B1	H6	111.966
H5	B1	H6	111.965

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

using model chemistry: PBEPBE/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	-0.310
2	C	0.314
3	O	-0.309
4	H	0.101
5	H	0.101
6	H	0.101

	x	y	z	Total
	0.000	0.000	1.294	1.294
CHELPG
AIM
ESP

<r²>	48.617
(<r²>)^1/2	6.973

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

using model chemistry: PBEPBE/3-21G

States and conformations

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