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	hartrees
Energy at 0K	-138.214741
Energy at 298.15K	-138.217235
HF Energy	-138.214741
Nuclear repulsion energy	54.177802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3380	3380	4.48
2	A₁	2281	2281	28.21
3	A₁	1539	1539	6.82
4	A₁	884	884	0.30
5	E	3540	3540	2.52
5	E	3540	3540	2.49
6	E	1677	1677	3.76
6	E	1677	1677	3.82
7	E	1043	1043	27.13
7	E	1043	1043	27.14
8	E	377	377	6.07
8	E	377	377	6.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.298
B2	0.000	0.000	0.249
O3	0.000	0.000	1.451
H4	0.000	1.024	-1.688
H5	0.886	-0.512	-1.688
H6	-0.886	-0.512	-1.688

	C1	B2	O3	H4	H5	H6
C1		1.5469	2.7487	1.0954	1.0954	1.0954
B2	1.5469		1.2018	2.1907	2.1907	2.1907
O3	2.7487	1.2018		3.3014	3.3014	3.3014
H4	1.0954	2.1907	3.3014		1.7729	1.7729
H5	1.0954	2.1907	3.3014	1.7729		1.7729
H6	1.0954	2.1907	3.3014	1.7729	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.855
B2	C1	H5	110.855	B2	C1	H6	110.855
H4	C1	H5	108.052	H4	C1	H6	108.052
H5	C1	H6	108.052

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

using model chemistry: M06-2X/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	-0.321
2	B	0.297
3	O	-0.245
4	H	0.090
5	H	0.090
6	H	0.090

	x	y	z	Total
	0.000	0.000	-1.808	1.808
CHELPG
AIM
ESP

	x	y	z
x	1.233	0.000	0.000
y	0.000	1.234	0.001
z	0.000	0.001	2.613

<r²>	49.199
(<r²>)^1/2	7.014

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

using model chemistry: M06-2X/STO-3G

States and conformations

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