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	hartrees
Energy at 0K	-140.045139
Energy at 298.15K	-140.047674
HF Energy	-140.045139
Nuclear repulsion energy	54.364331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	2946	0.18
2	A₁	2027	1956	210.89
3	A₁	1328	1281	14.94
4	A₁	823	795	0.03
5	E	3131	3022	0.26
5	E	3131	3022	0.26
6	E	1447	1397	5.83
6	E	1447	1397	5.83
7	E	909	878	25.28
7	E	909	878	25.28
8	E	361	349	11.81
8	E	361	349	11.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.290
B2	0.000	0.000	0.239
O3	0.000	0.000	1.446
H4	0.000	1.021	-1.673
H5	0.885	-0.511	-1.673
H6	-0.885	-0.511	-1.673

	C1	B2	O3	H4	H5	H6
C1		1.5298	2.7362	1.0909	1.0909	1.0909
B2	1.5298		1.2064	2.1685	2.1685	2.1685
O3	2.7362	1.2064		3.2822	3.2822	3.2822
H4	1.0909	2.1685	3.2822		1.7693	1.7693
H5	1.0909	2.1685	3.2822	1.7693		1.7693
H6	1.0909	2.1685	3.2822	1.7693	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.554
B2	C1	H5	110.554	B2	C1	H6	110.554
H4	C1	H5	108.367	H4	C1	H6	108.367
H5	C1	H6	108.367

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

using model chemistry: B3PW91/aug-cc-pVTZ

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	-0.518
2	B	0.181
3	O	-0.425
4	H	0.254
5	H	0.254
6	H	0.254

	x	y	z	Total
	0.000	0.000	-3.750	3.750
CHELPG
AIM
ESP

<r²>	50.027
(<r²>)^1/2	7.073

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

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

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