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	hartrees
Energy at 0K	-65.935568
Energy at 298.15K	-65.939481
HF Energy	-65.935568
Nuclear repulsion energy	31.644632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2971	24.31
2	A'	2985	2870	6.98
3	A'	2575	2475	116.49
4	A'	1501	1442	9.37
5	A'	1374	1321	99.70
6	A'	1225	1178	22.01
7	A'	1111	1068	46.27
8	A'	983	945	11.94
9	A'	633	609	3.96
10	A"	3148	3026	35.10
11	A"	2656	2553	159.64
12	A"	1465	1408	11.29
13	A"	1082	1040	19.49
14	A"	701	674	0.94
15	A"	118	113	4.30

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.688	0.000
B2	-0.014	0.879	0.000
H3	1.053	-0.990	0.000
H4	-0.455	-1.136	0.899
H5	-0.455	-1.136	-0.899
H6	0.007	1.498	-1.026
H7	0.007	1.498	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5673	1.1091	1.0966	1.0966	2.4152	2.4152
B2	1.5673		2.1524	2.2502	2.2502	1.1983	1.1983
H3	1.1091	2.1524		1.7613	1.7613	2.8873	2.8873
H4	1.0966	2.2502	1.7613		1.7977	3.2952	2.6777
H5	1.0966	2.2502	1.7613	1.7977		2.6777	3.2952
H6	2.4152	1.1983	2.8873	3.2952	2.6777		2.0516
H7	2.4152	1.1983	2.8873	2.6777	3.2952	2.0516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.107	C1	B2	H7	121.107
B2	C1	H3	105.788	B2	C1	H4	114.112
B2	C1	H5	114.112	H3	C1	H4	105.977
H3	C1	H5	105.977	H4	C1	H5	110.104
H6	B2	H7	117.743

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3LYP/LANL2DZ

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	-0.666
2	B	-0.176
3	H	0.208
4	H	0.212
5	H	0.212
6	H	0.104
7	H	0.104

	x	y	z	Total
	0.177	-0.702	0.000	0.724
CHELPG
AIM
ESP

	x	y	z
x	2.689	-0.009	0.000
y	-0.009	3.846	0.000
z	0.000	0.000	3.232

<r²>	29.363
(<r²>)^1/2	5.419

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)