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	hartrees
Energy at 0K	-65.559424
Energy at 298.15K	-65.563337
HF Energy	-65.559424
Nuclear repulsion energy	31.689449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2943	9.37
2	A'	2996	2845	3.53
3	A'	2605	2474	91.85
4	A'	1537	1459	5.59
5	A'	1393	1323	76.57
6	A'	1262	1198	35.51
7	A'	1100	1045	86.33
8	A'	984	934	13.75
9	A'	634	602	0.58
10	A"	3149	2991	11.93
11	A"	2683	2547	134.86
12	A"	1506	1430	7.43
13	A"	1090	1035	27.28
14	A"	703	667	0.03
15	A"	110	105	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.686	0.000
B2	-0.015	0.877	0.000
H3	1.051	-0.990	0.000
H4	-0.456	-1.134	0.897
H5	-0.456	-1.134	-0.897
H6	0.013	1.495	-1.028
H7	0.013	1.495	1.028

	C1	B2	H3	H4	H5	H6	H7
C1		1.5626	1.1081	1.0954	1.0954	2.4116	2.4116
B2	1.5626		2.1496	2.2452	2.2452	1.2003	1.2003
H3	1.1081	2.1496		1.7597	1.7597	2.8831	2.8831
H4	1.0954	2.2452	1.7597		1.7939	3.2921	2.6737
H5	1.0954	2.2452	1.7597	1.7939		2.6737	3.2921
H6	2.4116	1.2003	2.8831	3.2921	2.6737		2.0564
H7	2.4116	1.2003	2.8831	2.6737	3.2921	2.0564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.023	C1	B2	H7	121.023
B2	C1	H3	105.943	B2	C1	H4	114.121
B2	C1	H5	114.121	H3	C1	H4	105.985
H3	C1	H5	105.985	H4	C1	H5	109.934
H6	B2	H7	117.885

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: mPW1PW91/3-21G*

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	-0.917
2	B	0.229
3	H	0.233
4	H	0.224
5	H	0.224
6	H	0.004
7	H	0.004

	x	y	z	Total
	0.156	-0.722	0.000	0.738
CHELPG
AIM
ESP

	x	y	z
x	2.644	-0.037	0.000
y	-0.037	3.920	0.000
z	0.000	0.000	3.427

<r²>	29.393
(<r²>)^1/2	5.422

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)