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	hartrees
Energy at 0K	-139.802729
Energy at 298.15K
HF Energy	-139.802729
Nuclear repulsion energy	56.014153

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	2408	2394	0.05	222.61	0.00	0.00
2	A₁	2133	2120	450.95	40.77	0.36	0.53
3	A₁	1022	1016	1.16	11.82	0.73	0.85
4	A₁	792	787	18.30	17.20	0.24	0.38
5	E	2490	2476	27.69	106.40	0.75	0.86
5	E	2490	2476	27.69	106.40	0.75	0.86
6	E	1035	1029	0.50	19.68	0.75	0.86
6	E	1035	1029	0.50	19.68	0.75	0.86
7	E	763	759	6.17	0.00	0.75	0.86
7	E	763	759	6.17	0.00	0.75	0.86
8	E	287	285	2.42	0.36	0.75	0.86
8	E	287	285	2.42	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.340
C2	0.000	0.000	0.176
O3	0.000	0.000	1.328
H4	0.000	1.186	-1.660
H5	1.027	-0.593	-1.660
H6	-1.027	-0.593	-1.660

	B1	C2	O3	H4	H5	H6
B1		1.5157	2.6673	1.2281	1.2281	1.2281
C2	1.5157		1.1515	2.1854	2.1854	2.1854
O3	2.6673	1.1515		3.2140	3.2140	3.2140
H4	1.2281	2.1854	3.2140		2.0536	2.0536
H5	1.2281	2.1854	3.2140	2.0536		2.0536
H6	1.2281	2.1854	3.2140	2.0536	2.0536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.106
C2	B1	H5	105.106	C2	B1	H6	105.106
H4	B1	H5	113.461	H4	B1	H6	113.461
H5	B1	H6	113.461

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.316
2	C	0.269
3	O	0.005
4	H	0.014
5	H	0.014
6	H	0.014

	x	y	z	Total
	0.000	0.000	1.323	1.323
CHELPG
AIM
ESP

<r²>	47.998
(<r²>)^1/2	6.928

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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