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	hartrees
Energy at 0K	-65.979929
Energy at 298.15K	-65.983870
HF Energy	-65.979929
Nuclear repulsion energy	31.901262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	2961	13.43
2	A'	2957	2865	5.30
3	A'	2572	2491	110.04
4	A'	1478	1432	2.23
5	A'	1330	1288	67.41
6	A'	1257	1218	21.23
7	A'	1091	1057	60.62
8	A'	971	941	12.99
9	A'	565	547	0.54
10	A"	3104	3007	17.48
11	A"	2636	2554	153.97
12	A"	1429	1385	4.36
13	A"	1068	1035	18.58
14	A"	689	668	1.09
15	A"	158	153	1.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.681	0.000
B2	-0.018	0.870	0.000
H3	1.051	-0.951	0.000
H4	-0.438	-1.142	0.893
H5	-0.438	-1.142	-0.893
H6	0.013	1.484	-1.022
H7	0.013	1.484	1.022

	C1	B2	H3	H4	H5	H6	H7
C1		1.5508	1.1029	1.0897	1.0897	2.3937	2.3937
B2	1.5508		2.1115	2.2415	2.2415	1.1924	1.1924
H3	1.1029	2.1115		1.7472	1.7472	2.8369	2.8369
H4	1.0897	2.2415	1.7472		1.7866	3.2814	2.6675
H5	1.0897	2.2415	1.7472	1.7866		2.6675	3.2814
H6	2.3937	1.1924	2.8369	3.2814	2.6675		2.0440
H7	2.3937	1.1924	2.8369	2.6675	3.2814	2.0440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.966	C1	B2	H7	120.966
B2	C1	H3	104.170	B2	C1	H4	115.065
B2	C1	H5	115.065	H3	C1	H4	105.660
H3	C1	H5	105.660	H4	C1	H5	110.123
H6	B2	H7	117.980

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3LYP/cc-pVQZ

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	-0.414
2	B	0.291
3	H	0.091
4	H	0.098
5	H	0.098
6	H	-0.081
7	H	-0.081

	x	y	z	Total
	0.090	-0.664	0.000	0.670
CHELPG
AIM
ESP

	x	y	z
x	3.651	-0.031	0.000
y	-0.031	4.962	0.000
z	0.000	0.000	4.305

<r²>	29.285
(<r²>)^1/2	5.412

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3LYP/cc-pVQZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)