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	hartrees
Energy at 0K	-65.923492
Energy at 298.15K	-65.927411
HF Energy	-65.923492
Nuclear repulsion energy	31.905774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2958	9.17
2	A'	3004	2869	2.96
3	A'	2640	2522	105.53
4	A'	1479	1413	2.63
5	A'	1334	1274	71.52
6	A'	1261	1205	15.54
7	A'	1093	1044	63.12
8	A'	982	938	13.56
9	A'	562	537	0.75
10	A"	3147	3006	10.22
11	A"	2707	2585	148.87
12	A"	1437	1373	4.06
13	A"	1066	1018	19.30
14	A"	682	651	1.07
15	A"	144	137	1.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.682	0.000
B2	-0.018	0.871	0.000
H3	1.052	-0.945	0.000
H4	-0.438	-1.141	0.894
H5	-0.438	-1.141	-0.894
H6	0.014	1.481	-1.022
H7	0.014	1.481	1.022

	C1	B2	H3	H4	H5	H6	H7
C1		1.5531	1.1018	1.0886	1.0886	2.3926	2.3926
B2	1.5531		2.1080	2.2410	2.2410	1.1907	1.1907
H3	1.1018	2.1080		1.7481	1.7481	2.8299	2.8299
H4	1.0886	2.2410	1.7481		1.7871	3.2784	2.6637
H5	1.0886	2.2410	1.7481	1.7871		2.6637	3.2784
H6	2.3926	1.1907	2.8299	3.2784	2.6637		2.0441
H7	2.3926	1.1907	2.8299	2.6637	3.2784	2.0441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.819	C1	B2	H7	120.819
B2	C1	H3	103.818	B2	C1	H4	114.925
B2	C1	H5	114.925	H3	C1	H4	105.889
H3	C1	H5	105.889	H4	C1	H5	110.331
H6	B2	H7	118.267

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: M06-2X/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	-0.401
2	B	0.007
3	H	0.107
4	H	0.117
5	H	0.117
6	H	0.027
7	H	0.027

	x	y	z	Total
	0.088	-0.598	0.000	0.605
CHELPG
AIM
ESP

	x	y	z
x	3.423	-0.031	0.000
y	-0.031	4.691	0.000
z	0.000	0.000	4.097

<r²>	29.213
(<r²>)^1/2	5.405

All results from a given calculation for CH3BH2 (methylborane)

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

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)