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	hartrees
Energy at 0K	-140.016254
Energy at 298.15K	-140.018783
HF Energy	-140.016254
Nuclear repulsion energy	54.255241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	2937	0.03
2	A₁	2044	1945	221.10
3	A₁	1347	1282	22.51
4	A₁	826	786	0.20
5	E	3177	3024	0.16
5	E	3177	3024	0.16
6	E	1464	1394	8.86
6	E	1464	1394	8.86
7	E	919	874	29.91
7	E	919	874	29.91
8	E	360	343	12.35
8	E	360	343	12.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.293
B2	0.000	0.000	0.240
O3	0.000	0.000	1.449
H4	0.000	1.023	-1.676
H5	0.886	-0.512	-1.676
H6	-0.886	-0.512	-1.676

	C1	B2	O3	H4	H5	H6
C1		1.5331	2.7423	1.0924	1.0924	1.0924
B2	1.5331		1.2092	2.1718	2.1718	2.1718
O3	2.7423	1.2092		3.2880	3.2880	3.2880
H4	1.0924	2.1718	3.2880		1.7723	1.7723
H5	1.0924	2.1718	3.2880	1.7723		1.7723
H6	1.0924	2.1718	3.2880	1.7723	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.493
B2	C1	H5	110.493	B2	C1	H6	110.493
H4	C1	H5	108.430	H4	C1	H6	108.430
H5	C1	H6	108.430

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.711
2	B	0.648
3	O	-0.568
4	H	0.210
5	H	0.210
6	H	0.210

	x	y	z	Total
	0.000	0.000	-3.816	3.816
CHELPG
AIM
ESP

<r²>	50.245
(<r²>)^1/2	7.088

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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