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	hartrees
Energy at 0K	-139.115556
Energy at 298.15K
HF Energy	-139.115556
Nuclear repulsion energy	56.031282

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	2553	2419	0.00	169.69	0.00	0.00
2	A₁	2204	2087	397.77	59.75	0.28	0.44
3	A₁	1110	1052	0.00	25.48	0.68	0.81
4	A₁	755	715	27.55	1.64	0.18	0.30
5	E	2626	2488	20.22	91.97	0.75	0.86
5	E	2626	2488	20.29	91.95	0.75	0.86
6	E	1147	1086	1.73	24.32	0.75	0.86
6	E	1147	1086	1.73	24.31	0.75	0.86
7	E	853	808	3.29	0.23	0.75	0.86
7	E	853	808	3.27	0.23	0.75	0.86
8	E	344	326	13.01	0.38	0.75	0.86
8	E	344	326	13.08	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	-1.350
C2	0.000	0.000	0.185
O3	0.000	0.000	1.332
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		1.5356	2.6827	1.2061	1.2061	1.2061
C2	1.5356		1.1471	2.1910	2.1910	2.1910
O3	2.6827	1.1471		3.2213	3.2213	3.2213
H4	1.2061	2.1910	3.2213		2.0135	2.0135
H5	1.2061	2.1910	3.2213	2.0135		2.0135
H6	1.2061	2.1910	3.2213	2.0135	2.0135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	C2	O3	180.000	C2	B1	H4	105.461
C2	B1	H5	105.461	C2	B1	H6	105.461
H4	B1	H5	113.166	H4	B1	H6	113.166
H5	B1	H6	113.166

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

using model chemistry: M06-2X/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	-0.265
2	C	0.369
3	O	-0.335
4	H	0.077
5	H	0.077
6	H	0.077

	x	y	z	Total
	0.000	0.000	1.629	1.629
CHELPG
AIM
ESP

	x	y	z
x	2.947	0.000	0.000
y	0.000	2.946	0.001
z	0.000	0.001	5.541

<r²>	48.758
(<r²>)^1/2	6.983

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

using model chemistry: M06-2X/3-21G*

States and conformations

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