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	hartrees
Energy at 0K	-140.065513
Energy at 298.15K	-140.068058
HF Energy	-140.065513
Nuclear repulsion energy	54.466640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	3074	0.13
2	A₁	2049	2049	228.55
3	A₁	1343	1343	15.26
4	A₁	823	823	0.05
5	E	3156	3156	0.45
5	E	3156	3156	0.44
6	E	1464	1464	6.15
6	E	1464	1464	6.12
7	E	919	919	26.72
7	E	919	919	26.71
8	E	364	364	13.51
8	E	364	364	13.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.290
B2	0.000	0.000	0.242
O3	0.000	0.000	1.443
H4	0.000	1.020	-1.671
H5	0.884	-0.510	-1.671
H6	-0.884	-0.510	-1.671

	C1	B2	O3	H4	H5	H6
C1		1.5325	2.7329	1.0890	1.0890	1.0890
B2	1.5325		1.2005	2.1684	2.1684	2.1684
O3	2.7329	1.2005		3.2767	3.2767	3.2767
H4	1.0890	2.1684	3.2767		1.7671	1.7671
H5	1.0890	2.1684	3.2767	1.7671		1.7671
H6	1.0890	2.1684	3.2767	1.7671	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	O3	180.000	B2	C1	H4	110.474
B2	C1	H5	110.474	B2	C1	H6	110.474
H4	C1	H5	108.450	H4	C1	H6	108.450
H5	C1	H6	108.450

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

using model chemistry: wB97X-D/aug-cc-pVQZ

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	-0.152
2	B	0.865
3	O	-1.040
4	H	0.109
5	H	0.109
6	H	0.109

	x	y	z	Total
	0.000	0.000	-3.764	3.764
CHELPG
AIM
ESP

	x	y	z
x	3.675	0.000	0.000
y	0.000	3.675	-0.000
z	0.000	-0.000	5.325

<r²>	49.932
(<r²>)^1/2	7.066

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

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

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