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	hartrees
Energy at 0K	-139.243449
Energy at 298.15K	-139.246041
HF Energy	-139.243449
Nuclear repulsion energy	53.832282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2916	0.23
2	A₁	2021	1919	116.87
3	A₁	1419	1347	55.35
4	A₁	837	795	0.02
5	E	3149	2990	0.15
5	E	3149	2990	0.15
6	E	1524	1447	13.66
6	E	1524	1447	13.66
7	E	968	919	38.21
7	E	968	919	38.21
8	E	376	357	5.33
8	E	376	357	5.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.298
B2	0.000	0.000	0.230
O3	0.000	0.000	1.463
H4	0.000	1.025	-1.687
H5	0.888	-0.512	-1.687
H6	-0.888	-0.512	-1.687

	C1	B2	O3	H4	H5	H6
C1		1.5284	2.7609	1.0961	1.0961	1.0961
B2	1.5284		1.2325	2.1737	2.1737	2.1737
O3	2.7609	1.2325		3.3119	3.3119	3.3119
H4	1.0961	2.1737	3.3119		1.7753	1.7753
H5	1.0961	2.1737	3.3119	1.7753		1.7753
H6	1.0961	2.1737	3.3119	1.7753	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.759
B2	C1	H5	110.759	B2	C1	H6	110.759
H4	C1	H5	108.154	H4	C1	H6	108.154
H5	C1	H6	108.154

All results from a given calculation for CH₃BO (Borane, methyloxo-)

using model chemistry: mPW1PW91/3-21G*

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	C	-0.978
2	B	0.560
3	O	-0.364
4	H	0.261
5	H	0.261
6	H	0.261

	x	y	z	Total
	0.000	0.000	-3.363	3.363
CHELPG
AIM
ESP

<r²>	50.555
(<r²>)^1/2	7.110

All results from a given calculation for CH3BO (Borane, methyloxo-)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₃BO (Borane, methyloxo-)