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	hartrees
Energy at 0K	-140.107641
Energy at 298.15K	-140.110193
HF Energy	-140.107641
Nuclear repulsion energy	54.314294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	2942	0.00
2	A₁	2024	1954	210.08
3	A₁	1350	1304	18.68
4	A₁	821	792	0.04
5	E	3117	3009	0.84
5	E	3117	3009	0.84
6	E	1462	1411	7.48
6	E	1462	1411	7.48
7	E	924	892	26.87
7	E	924	892	26.87
8	E	367	354	12.84
8	E	367	354	12.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.291
B2	0.000	0.000	0.240
O3	0.000	0.000	1.447
H4	0.000	1.021	-1.677
H5	0.884	-0.511	-1.677
H6	-0.884	-0.511	-1.677

	C1	B2	O3	H4	H5	H6
C1		1.5316	2.7388	1.0916	1.0916	1.0916
B2	1.5316		1.2072	2.1724	2.1724	2.1724
O3	2.7388	1.2072		3.2873	3.2873	3.2873
H4	1.0916	2.1724	3.2873		1.7686	1.7686
H5	1.0916	2.1724	3.2873	1.7686		1.7686
H6	1.0916	2.1724	3.2873	1.7686	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.702
B2	C1	H5	110.702	B2	C1	H6	110.702
H4	C1	H5	108.212	H4	C1	H6	108.212
H5	C1	H6	108.212

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

using model chemistry: B3LYP/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	-0.477
2	B	0.444
3	O	-0.430
4	H	0.154
5	H	0.154
6	H	0.154

	x	y	z	Total
	0.000	0.000	-3.707	3.707
CHELPG
AIM
ESP

<r²>	50.283
(<r²>)^1/2	7.091

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

using model chemistry: B3LYP/TZVP

States and conformations

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