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	hartrees
Energy at 0K	-139.288043
Energy at 298.15K	-139.290624
HF Energy	-139.288043
Nuclear repulsion energy	53.755095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	2933	0.00
2	A₁	2005	1929	104.04
3	A₁	1418	1364	44.89
4	A₁	827	795	0.00
5	E	3114	2996	0.92
5	E	3114	2996	0.92
6	E	1525	1467	11.05
6	E	1525	1467	11.05
7	E	966	929	32.53
7	E	966	929	32.53
8	E	373	359	4.69
8	E	373	359	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.301
B2	0.000	0.000	0.231
O3	0.000	0.000	1.465
H4	0.000	1.025	-1.690
H5	0.888	-0.513	-1.690
H6	-0.888	-0.513	-1.690

	C1	B2	O3	H4	H5	H6
C1		1.5318	2.7656	1.0969	1.0969	1.0969
B2	1.5318		1.2338	2.1776	2.1776	2.1776
O3	2.7656	1.2338		3.3174	3.3174	3.3174
H4	1.0969	2.1776	3.3174		1.7762	1.7762
H5	1.0969	2.1776	3.3174	1.7762		1.7762
H6	1.0969	2.1776	3.3174	1.7762	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.785
B2	C1	H5	110.785	B2	C1	H6	110.785
H4	C1	H5	108.126	H4	C1	H6	108.126
H5	C1	H6	108.126

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

using model chemistry: B3LYP/3-21G*

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	-0.874
2	B	0.511
3	O	-0.339
4	H	0.234
5	H	0.234
6	H	0.234

	x	y	z	Total
	0.000	0.000	-3.251	3.251
CHELPG
AIM
ESP

<r²>	50.714
(<r²>)^1/2	7.121

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

using model chemistry: B3LYP/3-21G*

States and conformations

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