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	hartrees
Energy at 0K	-65.902547
Energy at 298.15K	-65.906450
HF Energy	-65.902547
Nuclear repulsion energy	31.843676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2962	9.78
2	A'	3016	2872	2.48
3	A'	2644	2518	95.98
4	A'	1479	1409	1.51
5	A'	1335	1271	67.77
6	A'	1262	1201	14.92
7	A'	1094	1042	67.68
8	A'	983	937	12.69
9	A'	556	530	0.98
10	A"	3161	3011	10.85
11	A"	2718	2589	132.49
12	A"	1438	1370	3.07
13	A"	1061	1010	18.66
14	A"	673	641	0.78
15	A"	144	137	1.40

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.683	0.000
B2	-0.019	0.873	0.000
H3	1.054	-0.943	0.000
H4	-0.438	-1.145	0.895
H5	-0.438	-1.145	-0.895
H6	0.015	1.484	-1.024
H7	0.015	1.484	1.024

	C1	B2	H3	H4	H5	H6	H7
C1		1.5560	1.1040	1.0911	1.0911	2.3971	2.3971
B2	1.5560		2.1092	2.2469	2.2469	1.1929	1.1929
H3	1.1040	2.1092		1.7520	1.7520	2.8318	2.8318
H4	1.0911	2.2469	1.7520		1.7902	3.2863	2.6709
H5	1.0911	2.2469	1.7520	1.7902		2.6709	3.2863
H6	2.3971	1.1929	2.8318	3.2863	2.6709		2.0478
H7	2.3971	1.1929	2.8318	2.6709	3.2863	2.0478

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.822	C1	B2	H7	120.822
B2	C1	H3	103.622	B2	C1	H4	115.039
B2	C1	H5	115.039	H3	C1	H4	105.906
H3	C1	H5	105.906	H4	C1	H5	110.241
H6	B2	H7	118.251

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: M06-2X/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	-0.450
2	B	0.083
3	H	0.152
4	H	0.138
5	H	0.138
6	H	-0.031
7	H	-0.031

	x	y	z	Total
	0.102	-0.647	0.000	0.655
CHELPG
AIM
ESP

	x	y	z
x	2.984	-0.014	0.000
y	-0.014	4.208	0.000
z	0.000	0.000	3.726

<r²>	29.057
(<r²>)^1/2	5.390

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)