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	hartrees
Energy at 0K	-139.885897
Energy at 298.15K	-139.888368
HF Energy	-139.885897
Nuclear repulsion energy	53.872959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2992	2974	0.05
2	A₁	1945	1934	177.19
3	A₁	1260	1252	13.22
4	A₁	813	808	0.05
5	E	3079	3060	0.29
5	E	3079	3060	0.29
6	E	1376	1368	5.55
6	E	1376	1368	5.56
7	E	866	861	20.94
7	E	866	861	20.93
8	E	348	346	7.88
8	E	348	346	7.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.297
B2	0.000	0.000	0.235
O3	0.000	0.000	1.458
H4	0.000	1.035	-1.685
H5	0.896	-0.517	-1.685
H6	-0.896	-0.517	-1.685

	C1	B2	O3	H4	H5	H6
C1		1.5325	2.7551	1.1052	1.1052	1.1052
B2	1.5325		1.2226	2.1816	2.1816	2.1816
O3	2.7551	1.2226		3.3091	3.3091	3.3091
H4	1.1052	2.1816	3.3091		1.7924	1.7924
H5	1.1052	2.1816	3.3091	1.7924		1.7924
H6	1.1052	2.1816	3.3091	1.7924	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.558
B2	C1	H5	110.558	B2	C1	H6	110.558
H4	C1	H5	108.363	H4	C1	H6	108.363
H5	C1	H6	108.363

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.752
2	B	0.156
3	O	-0.162
4	H	-0.249
5	H	-0.249
6	H	-0.249

	x	y	z	Total
	0.000	0.000	-3.635	3.635
CHELPG
AIM
ESP

<r²>	50.745
(<r²>)^1/2	7.124

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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