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	hartrees
Energy at 0K	-65.958050
Energy at 298.15K	-65.961974
HF Energy	-65.958050
Nuclear repulsion energy	31.748491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	2963	16.14
2	A'	2970	2866	4.80
3	A'	2590	2499	108.67
4	A'	1490	1438	0.80
5	A'	1335	1289	57.57
6	A'	1264	1220	21.13
7	A'	1093	1055	65.64
8	A'	971	937	15.03
9	A'	544	525	0.82
10	A"	3121	3012	20.83
11	A"	2660	2567	149.12
12	A"	1446	1395	2.28
13	A"	1068	1031	18.09
14	A"	674	651	0.71
15	A"	163	157	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.684	0.000
B2	-0.019	0.876	0.000
H3	1.056	-0.951	0.000
H4	-0.438	-1.152	0.896
H5	-0.438	-1.152	-0.896
H6	0.015	1.490	-1.027
H7	0.015	1.490	1.027

	C1	B2	H3	H4	H5	H6	H7
C1		1.5597	1.1074	1.0942	1.0942	2.4047	2.4047
B2	1.5597		2.1191	2.2557	2.2557	1.1972	1.1972
H3	1.1074	2.1191		1.7534	1.7534	2.8451	2.8451
H4	1.0942	2.2557	1.7534		1.7926	3.2987	2.6832
H5	1.0942	2.2557	1.7534	1.7926		2.6832	3.2987
H6	2.4047	1.1972	2.8451	3.2987	2.6832		2.0539
H7	2.4047	1.1972	2.8451	2.6832	3.2987	2.0539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.874	C1	B2	H7	120.874
B2	C1	H3	103.930	B2	C1	H4	115.291
B2	C1	H5	115.291	H3	C1	H4	105.580
H3	C1	H5	105.580	H4	C1	H5	110.002
H6	B2	H7	118.146

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.458
2	B	0.036
3	H	0.156
4	H	0.143
5	H	0.143
6	H	-0.010
7	H	-0.010

	x	y	z	Total
	0.107	-0.712	0.000	0.720
CHELPG
AIM
ESP

	x	y	z
x	3.000	-0.021	0.000
y	-0.021	4.342	0.000
z	0.000	0.000	3.770

<r²>	29.146
(<r²>)^1/2	5.399

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)