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	hartrees
Energy at 0K	-139.741351
Energy at 298.15K
HF Energy	-139.741351
Nuclear repulsion energy	56.121250

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	2489	2379	0.02	189.67	0.00	0.00
2	A₁	2131	2037	496.69	49.90	0.32	0.48
3	A₁	1091	1043	2.27	26.00	0.70	0.82
4	A₁	811	776	23.04	9.02	0.24	0.38
5	E	2567	2454	29.94	110.99	0.75	0.86
5	E	2567	2454	29.94	110.99	0.75	0.86
6	E	1105	1057	1.91	27.71	0.75	0.86
6	E	1105	1057	1.91	27.71	0.75	0.86
7	E	824	787	5.85	0.07	0.75	0.86
7	E	824	787	5.85	0.07	0.75	0.86
8	E	313	300	8.41	0.50	0.75	0.86
8	E	313	300	8.41	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.332
C2	0.000	0.000	0.174
O3	0.000	0.000	1.330
H4	0.000	1.162	-1.672
H5	1.007	-0.581	-1.672
H6	-1.007	-0.581	-1.672

	B1	C2	O3	H4	H5	H6
B1		1.5059	2.6619	1.2111	1.2111	1.2111
C2	1.5059		1.1560	2.1813	2.1813	2.1813
O3	2.6619	1.1560		3.2190	3.2190	3.2190
H4	1.2111	2.1813	3.2190		2.0134	2.0134
H5	1.2111	2.1813	3.2190	2.0134		2.0134
H6	1.2111	2.1813	3.2190	2.0134	2.0134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	106.298
C2	B1	H5	106.298	C2	B1	H6	106.298
H4	B1	H5	112.450	H4	B1	H6	112.450
H5	B1	H6	112.450

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

using model chemistry: PBE1PBE/6-31G

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	-0.254
2	C	0.394
3	O	-0.239
4	H	0.033
5	H	0.033
6	H	0.033

	x	y	z	Total
	0.000	0.000	1.125	1.125
CHELPG
AIM
ESP

<r²>	48.186
(<r²>)^1/2	6.942

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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