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	hartrees
Energy at 0K	-140.040082
Energy at 298.15K	-140.042698
HF Energy	-140.040082
Nuclear repulsion energy	53.815989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3060	2942	0.09
2	A₁	1985	1908	190.20
3	A₁	1405	1350	49.13
4	A₁	831	799	0.98
5	E	3155	3033	5.02
5	E	3155	3033	5.02
6	E	1491	1433	14.62
6	E	1491	1433	14.62
7	E	969	931	34.12
7	E	969	931	34.12
8	E	392	377	7.46
8	E	392	377	7.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.300
B2	0.000	0.000	0.232
O3	0.000	0.000	1.463
H4	0.000	1.025	-1.688
H5	0.888	-0.513	-1.688
H6	-0.888	-0.513	-1.688

	C1	B2	O3	H4	H5	H6
C1		1.5314	2.7626	1.0964	1.0964	1.0964
B2	1.5314		1.2312	2.1763	2.1763	2.1763
O3	2.7626	1.2312		3.3134	3.3134	3.3134
H4	1.0964	2.1763	3.3134		1.7759	1.7759
H5	1.0964	2.1763	3.3134	1.7759		1.7759
H6	1.0964	2.1763	3.3134	1.7759	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.740
B2	C1	H5	110.740	B2	C1	H6	110.740
H4	C1	H5	108.173	H4	C1	H6	108.173
H5	C1	H6	108.173

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

using model chemistry: B3LYP/SDD

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	-0.684
2	B	0.200
3	O	-0.227
4	H	0.237
5	H	0.237
6	H	0.237

	x	y	z	Total
	0.000	0.000	-3.834	3.834
CHELPG
AIM
ESP

<r²>	50.831
(<r²>)^1/2	7.130

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

using model chemistry: B3LYP/SDD

States and conformations

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