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	hartrees
Energy at 0K	-139.986811
Energy at 298.15K	-139.989438
HF Energy	-139.986811
Nuclear repulsion energy	53.903033

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	3094	0.26
2	A₁	2010	2010	212.68
3	A₁	1421	1421	52.74
4	A₁	838	838	1.27
5	E	3200	3200	4.76
5	E	3200	3200	4.74
6	E	1508	1508	16.11
6	E	1508	1508	16.11
7	E	979	979	35.87
7	E	979	979	35.86
8	E	394	394	9.50
8	E	394	394	9.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.299
B2	0.000	0.000	0.233
O3	0.000	0.000	1.461
H4	0.000	1.024	-1.684
H5	0.886	-0.512	-1.684
H6	-0.886	-0.512	-1.684

	C1	B2	O3	H4	H5	H6
C1		1.5319	2.7598	1.0936	1.0936	1.0936
B2	1.5319		1.2279	2.1732	2.1732	2.1732
O3	2.7598	1.2279		3.3073	3.3073	3.3073
H4	1.0936	2.1732	3.3073		1.7728	1.7728
H5	1.0936	2.1732	3.3073	1.7728		1.7728
H6	1.0936	2.1732	3.3073	1.7728	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.623
B2	C1	H5	110.623	B2	C1	H6	110.623
H4	C1	H5	108.296	H4	C1	H6	108.296
H5	C1	H6	108.296

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

using model chemistry: wB97X-D/LANL2DZ

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	-0.723
2	B	0.248
3	O	-0.252
4	H	0.242
5	H	0.242
6	H	0.242

	x	y	z	Total
	0.000	0.000	-3.876	3.876
CHELPG
AIM
ESP

	x	y	z
x	2.625	0.000	0.000
y	0.000	2.625	-0.001
z	0.000	-0.001	4.595

<r²>	50.694
(<r²>)^1/2	7.120

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

using model chemistry: wB97X-D/LANL2DZ

States and conformations

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