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	hartrees
Energy at 0K	-138.193116
Energy at 298.15K	-138.195598
HF Energy	-138.193116
Nuclear repulsion energy	53.942731

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3349	3349	3.01
2	A₁	2218	2218	23.28
3	A₁	1544	1544	7.26
4	A₁	874	874	0.30
5	E	3511	3511	1.46
5	E	3511	3511	1.44
6	E	1679	1679	4.13
6	E	1679	1679	4.07
7	E	1048	1048	26.79
7	E	1048	1048	26.79
8	E	372	372	5.87
8	E	372	372	5.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.302
B2	0.000	0.000	0.248
O3	0.000	0.000	1.458
H4	0.000	1.026	-1.695
H5	0.889	-0.513	-1.695
H6	-0.889	-0.513	-1.695

	C1	B2	O3	H4	H5	H6
C1		1.5498	2.7599	1.0988	1.0988	1.0988
B2	1.5498		1.2101	2.1971	2.1971	2.1971
O3	2.7599	1.2101		3.3156	3.3156	3.3156
H4	1.0988	2.1971	3.3156		1.7775	1.7775
H5	1.0988	2.1971	3.3156	1.7775		1.7775
H6	1.0988	2.1971	3.3156	1.7775	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.946
B2	C1	H5	110.946	B2	C1	H6	110.946
H4	C1	H5	107.957	H4	C1	H6	107.957
H5	C1	H6	107.957

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

using model chemistry: wB97X-D/STO-3G

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	-0.329
2	B	0.290
3	O	-0.240
4	H	0.093
5	H	0.093
6	H	0.093

	x	y	z	Total
	0.000	0.000	-1.826	1.826
CHELPG
AIM
ESP

	x	y	z
x	1.253	0.000	0.000
y	0.000	1.253	-0.001
z	0.000	-0.001	2.675

<r²>	49.492
(<r²>)^1/2	7.035

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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