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	hartrees
Energy at 0K	-65.951254
Energy at 298.15K	-65.955167
HF Energy	-65.951254
Nuclear repulsion energy	31.710798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	2977	14.66
2	A'	2964	2877	5.01
3	A'	2558	2482	112.27
4	A'	1448	1405	2.19
5	A'	1307	1268	71.65
6	A'	1232	1195	16.79
7	A'	1077	1045	57.10
8	A'	971	942	11.19
9	A'	544	528	0.53
10	A"	3120	3027	18.34
11	A"	2628	2550	156.06
12	A"	1398	1357	4.04
13	A"	1052	1021	18.04
14	A"	676	656	1.37
15	A"	156	152	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.683	0.000
B2	-0.019	0.873	0.000
H3	1.061	-0.949	0.000
H4	-0.439	-1.150	0.901
H5	-0.439	-1.150	-0.901
H6	0.013	1.491	-1.033
H7	0.013	1.491	1.033

	C1	B2	H3	H4	H5	H6	H7
C1		1.5552	1.1120	1.0987	1.0987	2.4068	2.4068
B2	1.5552		2.1171	2.2537	2.2537	1.2042	1.2042
H3	1.1120	2.1171		1.7611	1.7611	2.8487	2.8487
H4	1.0987	2.2537	1.7611		1.8029	3.3045	2.6825
H5	1.0987	2.2537	1.7611	1.8029		2.6825	3.3045
H6	2.4068	1.2042	2.8487	3.3045	2.6825		2.0655
H7	2.4068	1.2042	2.8487	2.6825	3.3045	2.0655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.903	C1	B2	H7	120.903
B2	C1	H3	103.833	B2	C1	H4	115.170
B2	C1	H5	115.170	H3	C1	H4	105.619
H3	C1	H5	105.619	H4	C1	H5	110.266
H6	B2	H7	118.102

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	1.019
2	B	-1.240
3	H	-0.345
4	H	-0.403
5	H	-0.403
6	H	0.685
7	H	0.685

	x	y	z	Total
	0.089	-0.660	0.000	0.665
CHELPG
AIM
ESP

	x	y	z
x	3.855	-0.041	0.000
y	-0.041	5.168	0.000
z	0.000	0.000	4.500

<r²>	29.569
(<r²>)^1/2	5.438

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)