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	hartrees
Energy at 0K	-65.923984
Energy at 298.15K	-65.927903
HF Energy	-65.923984
Nuclear repulsion energy	31.906466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2959	9.03
2	A'	3004	2871	2.92
3	A'	2639	2522	106.64
4	A'	1479	1413	2.72
5	A'	1333	1274	71.75
6	A'	1260	1205	16.09
7	A'	1092	1044	61.11
8	A'	981	938	13.03
9	A'	561	536	0.74
10	A"	3145	3006	10.27
11	A"	2706	2586	149.31
12	A"	1436	1373	4.39
13	A"	1065	1017	18.62
14	A"	680	650	1.13
15	A"	145	139	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.682	0.000
B2	-0.018	0.871	0.000
H3	1.051	-0.946	0.000
H4	-0.438	-1.140	0.893
H5	-0.438	-1.140	-0.893
H6	0.014	1.481	-1.022
H7	0.014	1.481	1.022

	C1	B2	H3	H4	H5	H6	H7
C1		1.5531	1.1017	1.0886	1.0886	2.3925	2.3925
B2	1.5531		2.1086	2.2408	2.2408	1.1907	1.1907
H3	1.1017	2.1086		1.7479	1.7479	2.8306	2.8306
H4	1.0886	2.2408	1.7479		1.7870	3.2781	2.6632
H5	1.0886	2.2408	1.7479	1.7870		2.6632	3.2781
H6	2.3925	1.1907	2.8306	3.2781	2.6632		2.0445
H7	2.3925	1.1907	2.8306	2.6632	3.2781	2.0445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.805	C1	B2	H7	120.805
B2	C1	H3	103.872	B2	C1	H4	114.913
B2	C1	H5	114.913	H3	C1	H4	105.879
H3	C1	H5	105.879	H4	C1	H5	110.324
H6	B2	H7	118.297

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: M06-2X/aug-cc-pVTZ

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	-0.861
2	B	0.093
3	H	0.302
4	H	0.279
5	H	0.279
6	H	-0.046
7	H	-0.046

	x	y	z	Total
	0.085	-0.584	0.000	0.590
CHELPG
AIM
ESP

	x	y	z
x	3.733	-0.039	0.000
y	-0.039	4.914	0.000
z	0.000	0.000	4.267

<r²>	29.212
(<r²>)^1/2	5.405

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)