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	hartrees
Energy at 0K	-139.875642
Energy at 298.15K	-139.878118
HF Energy	-139.875642
Nuclear repulsion energy	53.808472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2993	2975	0.02
2	A₁	1963	1952	146.58
3	A₁	1263	1256	13.14
4	A₁	812	807	0.00
5	E	3083	3065	0.03
5	E	3083	3065	0.03
6	E	1378	1370	5.85
6	E	1378	1370	5.86
7	E	869	864	21.61
7	E	869	864	21.60
8	E	352	350	4.21
8	E	352	350	4.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.300
B2	0.000	0.000	0.238
O3	0.000	0.000	1.459
H4	0.000	1.038	-1.687
H5	0.899	-0.519	-1.687
H6	-0.899	-0.519	-1.687

	C1	B2	O3	H4	H5	H6
C1		1.5374	2.7586	1.1081	1.1081	1.1081
B2	1.5374		1.2212	2.1869	2.1869	2.1869
O3	2.7586	1.2212		3.3129	3.3129	3.3129
H4	1.1081	2.1869	3.3129		1.7982	1.7982
H5	1.1081	2.1869	3.3129	1.7982		1.7982
H6	1.1081	2.1869	3.3129	1.7982	1.7982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.462
B2	C1	H5	110.462	B2	C1	H6	110.462
H4	C1	H5	108.463	H4	C1	H6	108.463
H5	C1	H6	108.463

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

using model chemistry: PBEPBE/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	-0.154
2	B	-0.074
3	O	-0.022
4	H	0.083
5	H	0.083
6	H	0.083

	x	y	z	Total
	0.000	0.000	-3.276	3.276
CHELPG
AIM
ESP

<r²>	50.476
(<r²>)^1/2	7.105

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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