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	hartrees
Energy at 0K	-65.071360
Energy at 298.15K	-65.075258
HF Energy	-65.071360
Nuclear repulsion energy	31.857233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3066	3.89
2	A'	3322	2934	10.31
3	A'	2993	2643	13.92
4	A'	1692	1494	1.47
5	A'	1538	1358	42.89
6	A'	1429	1262	36.29
7	A'	1194	1055	107.32
8	A'	1072	947	14.60
9	A'	713	630	0.37
10	A"	3535	3122	0.06
11	A"	3134	2767	16.13
12	A"	1665	1471	4.12
13	A"	1199	1058	23.86
14	A"	780	689	0.04
15	A"	110	97	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.683	0.000
B2	-0.013	0.877	0.000
H3	1.048	-0.993	0.000
H4	-0.465	-1.125	0.895
H5	-0.465	-1.125	-0.895
H6	0.011	1.478	-1.010
H7	0.011	1.478	1.010

	C1	B2	H3	H4	H5	H6	H7
C1		1.5598	1.1047	1.0961	1.0961	2.3849	2.3849
B2	1.5598		2.1496	2.2393	2.2393	1.1750	1.1750
H3	1.1047	2.1496		1.7627	1.7627	2.8632	2.8632
H4	1.0961	2.2393	1.7627		1.7901	3.2602	2.6485
H5	1.0961	2.2393	1.7627	1.7901		2.6485	3.2602
H6	2.3849	1.1750	2.8632	3.2602	2.6485		2.0191
H7	2.3849	1.1750	2.8632	2.6485	3.2602	2.0191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.745	C1	B2	H7	120.745
B2	C1	H3	106.302	B2	C1	H4	113.800
B2	C1	H5	113.800	H3	C1	H4	106.436
H3	C1	H5	106.436	H4	C1	H5	109.478
H6	B2	H7	118.456

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: HSEh1PBE/STO-3G

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	-0.343
2	B	0.178
3	H	0.093
4	H	0.082
5	H	0.082
6	H	-0.046
7	H	-0.046

	x	y	z	Total
	0.126	-0.542	0.000	0.557
CHELPG
AIM
ESP

	x	y	z
x	1.382	-0.038	0.000
y	-0.038	2.002	0.000
z	0.000	0.000	1.681

<r²>	28.282
(<r²>)^1/2	5.318

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)