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	hartrees
Energy at 0K	-140.103127
Energy at 298.15K	-140.105660
HF Energy	-140.103127
Nuclear repulsion energy	54.192870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3043	2933	0.06
2	A₁	2004	1931	195.61
3	A₁	1353	1303	15.04
4	A₁	817	788	0.03
5	E	3116	3003	1.47
5	E	3116	3003	1.47
6	E	1472	1418	6.66
6	E	1472	1418	6.66
7	E	922	889	24.16
7	E	922	889	24.16
8	E	359	346	11.21
8	E	359	346	11.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.294
B2	0.000	0.000	0.239
O3	0.000	0.000	1.451
H4	0.000	1.023	-1.679
H5	0.886	-0.511	-1.679
H6	-0.886	-0.511	-1.679

	C1	B2	O3	H4	H5	H6
C1		1.5339	2.7454	1.0928	1.0928	1.0928
B2	1.5339		1.2115	2.1744	2.1744	2.1744
O3	2.7454	1.2115		3.2932	3.2932	3.2932
H4	1.0928	2.1744	3.2932		1.7714	1.7714
H5	1.0928	2.1744	3.2932	1.7714		1.7714
H6	1.0928	2.1744	3.2932	1.7714	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.629
B2	C1	H5	110.629	B2	C1	H6	110.629
H4	C1	H5	108.289	H4	C1	H6	108.289
H5	C1	H6	108.289

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

using model chemistry: TPSSh/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	-0.429
2	B	0.397
3	O	-0.415
4	H	0.149
5	H	0.149
6	H	0.149

	x	y	z	Total
	0.000	0.000	-3.658	3.658
CHELPG
AIM
ESP

<r²>	50.324
(<r²>)^1/2	7.094

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

using model chemistry: TPSSh/TZVP

States and conformations

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