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	hartrees
Energy at 0K	-140.052284
Energy at 298.15K	-140.054837
HF Energy	-140.052284
Nuclear repulsion energy	54.364752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2941	0.03
2	A₁	2050	1958	229.65
3	A₁	1350	1290	20.31
4	A₁	825	788	0.08
5	E	3163	3021	0.43
5	E	3163	3021	0.42
6	E	1468	1402	8.44
6	E	1468	1402	8.42
7	E	923	882	28.91
7	E	923	882	28.87
8	E	367	351	13.92
8	E	367	350	13.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.292
B2	0.000	0.000	0.241
O3	0.000	0.000	1.446
H4	0.000	1.022	-1.674
H5	0.885	-0.511	-1.674
H6	-0.885	-0.511	-1.674

	C1	B2	O3	H4	H5	H6
C1		1.5330	2.7374	1.0908	1.0908	1.0908
B2	1.5330		1.2044	2.1706	2.1706	2.1706
O3	2.7374	1.2044		3.2826	3.2826	3.2826
H4	1.0908	2.1706	3.2826		1.7695	1.7695
H5	1.0908	2.1706	3.2826	1.7695		1.7695
H6	1.0908	2.1706	3.2826	1.7695	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.512
B2	C1	H5	110.512	B2	C1	H6	110.512
H4	C1	H5	108.411	H4	C1	H6	108.411
H5	C1	H6	108.411

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

using model chemistry: wB97X-D/TZVP

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	-0.472
2	B	0.421
3	O	-0.430
4	H	0.160
5	H	0.160
6	H	0.160

	x	y	z	Total
	0.000	0.000	-3.738	3.738
CHELPG
AIM
ESP

	x	y	z
x	3.096	0.000	0.000
y	0.000	3.096	-0.000
z	0.000	-0.000	4.995

<r²>	50.094
(<r²>)^1/2	7.078

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

using model chemistry: wB97X-D/TZVP

States and conformations

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