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	hartrees
Energy at 0K	-65.953940
Energy at 298.15K	-65.957873
HF Energy	-65.953940
Nuclear repulsion energy	31.791852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	2965	13.03
2	A'	2972	2868	4.68
3	A'	2587	2497	102.25
4	A'	1479	1427	0.88
5	A'	1328	1282	58.20
6	A'	1256	1212	19.02
7	A'	1094	1055	65.01
8	A'	973	939	13.35
9	A'	557	537	0.69
10	A"	3122	3012	17.54
11	A"	2657	2564	138.35
12	A"	1433	1383	2.60
13	A"	1063	1026	17.99
14	A"	682	658	0.60
15	A"	161	156	1.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.683	0.000
B2	-0.019	0.873	0.000
H3	1.055	-0.951	0.000
H4	-0.439	-1.149	0.896
H5	-0.439	-1.149	-0.896
H6	0.014	1.488	-1.026
H7	0.014	1.488	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5560	1.1067	1.0937	1.0937	2.4013	2.4013
B2	1.5560		2.1169	2.2514	2.2514	1.1963	1.1963
H3	1.1067	2.1169		1.7528	1.7528	2.8436	2.8436
H4	1.0937	2.2514	1.7528		1.7914	3.2943	2.6792
H5	1.0937	2.2514	1.7528	1.7914		2.6792	3.2943
H6	2.4013	1.1963	2.8436	3.2943	2.6792		2.0512
H7	2.4013	1.1963	2.8436	2.6792	3.2943	2.0512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.937	C1	B2	H7	120.937
B2	C1	H3	104.036	B2	C1	H4	115.244
B2	C1	H5	115.244	H3	C1	H4	105.608
H3	C1	H5	105.608	H4	C1	H5	109.962
H6	B2	H7	118.027

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3LYP/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	-0.373
2	B	0.046
3	H	0.138
4	H	0.122
5	H	0.122
6	H	-0.027
7	H	-0.027

	x	y	z	Total
	0.110	-0.723	0.000	0.732
CHELPG
AIM
ESP

	x	y	z
x	2.977	-0.018	0.000
y	-0.018	4.276	0.000
z	0.000	0.000	3.728

<r²>	29.116
(<r²>)^1/2	5.396

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)