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	hartrees
Energy at 0K	-140.013499
Energy at 298.15K	-140.016027
HF Energy	-140.013499
Nuclear repulsion energy	53.829629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2938	0.42
2	A₁	1949	1875	145.96
3	A₁	1417	1363	33.03
4	A₁	821	790	0.33
5	E	3138	3019	3.24
5	E	3138	3019	3.24
6	E	1515	1457	10.60
6	E	1515	1457	10.59
7	E	962	925	30.22
7	E	962	925	30.22
8	E	350	337	8.12
8	E	350	337	8.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.300
B2	0.000	0.000	0.233
O3	0.000	0.000	1.463
H4	0.000	1.024	-1.689
H5	0.887	-0.512	-1.689
H6	-0.887	-0.512	-1.689

	C1	B2	O3	H4	H5	H6
C1		1.5329	2.7626	1.0956	1.0956	1.0956
B2	1.5329		1.2297	2.1782	2.1782	2.1782
O3	2.7626	1.2297		3.3143	3.3143	3.3143
H4	1.0956	2.1782	3.3143		1.7736	1.7736
H5	1.0956	2.1782	3.3143	1.7736		1.7736
H6	1.0956	2.1782	3.3143	1.7736	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.830
B2	C1	H5	110.830	B2	C1	H6	110.830
H4	C1	H5	108.079	H4	C1	H6	108.079
H5	C1	H6	108.079

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

using model chemistry: TPSSh/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	-0.674
2	B	0.438
3	O	-0.373
4	H	0.203
5	H	0.203
6	H	0.203

	x	y	z	Total
	0.000	0.000	-3.593	3.593
CHELPG
AIM
ESP

<r²>	50.651
(<r²>)^1/2	7.117

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

using model chemistry: TPSSh/6-31G

States and conformations

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