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	hartrees
Energy at 0K	-139.864914
Energy at 298.15K	-139.867372
HF Energy	-139.864914
Nuclear repulsion energy	53.808869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3004	2961	0.03
2	A₁	1977	1948	140.27
3	A₁	1319	1300	22.17
4	A₁	807	796	0.01
5	E	3085	3041	0.63
5	E	3085	3041	0.63
6	E	1443	1422	7.73
6	E	1443	1422	7.73
7	E	893	880	26.09
7	E	893	880	26.09
8	E	342	338	5.52
8	E	342	338	5.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.302
B2	0.000	0.000	0.239
O3	0.000	0.000	1.461
H4	0.000	1.031	-1.691
H5	0.893	-0.516	-1.691
H6	-0.893	-0.516	-1.691

	C1	B2	O3	H4	H5	H6
C1		1.5405	2.7624	1.1025	1.1025	1.1025
B2	1.5405		1.2219	2.1883	2.1883	2.1883
O3	2.7624	1.2219		3.3163	3.3163	3.3163
H4	1.1025	2.1883	3.3163		1.7866	1.7866
H5	1.1025	2.1883	3.3163	1.7866		1.7866
H6	1.1025	2.1883	3.3163	1.7866	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.682
B2	C1	H5	110.682	B2	C1	H6	110.682
H4	C1	H5	108.234	H4	C1	H6	108.234
H5	C1	H6	108.233

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

using model chemistry: PBEPBE/6-31G*

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	-0.672
2	B	0.318
3	O	-0.278
4	H	0.211
5	H	0.211
6	H	0.211

	x	y	z	Total
	0.000	0.000	-3.292	3.292
CHELPG
AIM
ESP

<r²>	50.441
(<r²>)^1/2	7.102

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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