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	hartrees
Energy at 0K	-139.928680
Energy at 298.15K	-139.931227
HF Energy	-139.928680
Nuclear repulsion energy	54.379118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	2945	0.23
2	A₁	2044	1962	217.12
3	A₁	1336	1282	21.78
4	A₁	831	797	0.09
5	E	3153	3026	0.09
5	E	3153	3026	0.09
6	E	1452	1394	8.44
6	E	1452	1394	8.43
7	E	914	877	29.50
7	E	914	877	29.50
8	E	366	351	12.05
8	E	366	351	12.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.289
B2	0.000	0.000	0.239
O3	0.000	0.000	1.445
H4	0.000	1.022	-1.673
H5	0.885	-0.511	-1.673
H6	-0.885	-0.511	-1.673

	C1	B2	O3	H4	H5	H6
C1		1.5285	2.7344	1.0919	1.0919	1.0919
B2	1.5285		1.2059	2.1683	2.1683	2.1683
O3	2.7344	1.2059		3.2814	3.2814	3.2814
H4	1.0919	2.1683	3.2814		1.7707	1.7707
H5	1.0919	2.1683	3.2814	1.7707		1.7707
H6	1.0919	2.1683	3.2814	1.7707	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.574
B2	C1	H5	110.574	B2	C1	H6	110.574
H4	C1	H5	108.346	H4	C1	H6	108.346
H5	C1	H6	108.346

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

using model chemistry: PBE1PBE/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	-0.476
2	B	0.406
3	O	-0.417
4	H	0.162
5	H	0.162
6	H	0.162

	x	y	z	Total
	0.000	0.000	-3.738	3.738
CHELPG
AIM
ESP

<r²>	50.030
(<r²>)^1/2	7.073

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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