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	hartrees
Energy at 0K	-65.064546
Energy at 298.15K	-65.068447
HF Energy	-65.064546
Nuclear repulsion energy	31.865803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3475	3066	4.03
2	A'	3326	2934	10.69
3	A'	2997	2644	13.56
4	A'	1692	1493	1.48
5	A'	1539	1357	43.65
6	A'	1430	1262	35.65
7	A'	1194	1054	107.23
8	A'	1073	947	14.80
9	A'	713	629	0.40
10	A"	3538	3121	0.03
11	A"	3138	2768	15.62
12	A"	1666	1469	4.20
13	A"	1199	1058	23.93
14	A"	781	689	0.04
15	A"	112	99	2.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.683	0.000
B2	-0.013	0.877	0.000
H3	1.048	-0.992	0.000
H4	-0.465	-1.125	0.895
H5	-0.465	-1.125	-0.895
H6	0.011	1.477	-1.009
H7	0.011	1.477	1.009

	C1	B2	H3	H4	H5	H6	H7
C1		1.5593	1.1045	1.0959	1.0959	2.3842	2.3842
B2	1.5593		2.1486	2.2387	2.2387	1.1748	1.1748
H3	1.1045	2.1486		1.7624	1.7624	2.8620	2.8620
H4	1.0959	2.2387	1.7624		1.7898	3.2595	2.6478
H5	1.0959	2.2387	1.7624	1.7898		2.6478	3.2595
H6	2.3842	1.1748	2.8620	3.2595	2.6478		2.0189
H7	2.3842	1.1748	2.8620	2.6478	3.2595	2.0189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.743	C1	B2	H7	120.743
B2	C1	H3	106.275	B2	C1	H4	113.802
B2	C1	H5	113.802	H3	C1	H4	106.438
H3	C1	H5	106.438	H4	C1	H5	109.495
H6	B2	H7	118.461

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBE1PBE/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	-0.345
2	B	0.176
3	H	0.094
4	H	0.083
5	H	0.083
6	H	-0.045
7	H	-0.045

	x	y	z	Total
	0.128	-0.544	0.000	0.559
CHELPG
AIM
ESP

	x	y	z
x	1.380	-0.039	0.000
y	-0.039	1.997	0.000
z	0.000	0.000	1.677

<r²>	28.265
(<r²>)^1/2	5.316

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)