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	hartrees
Energy at 0K	-65.466994
Energy at 298.15K	-65.471000
HF Energy	-65.466994
Nuclear repulsion energy	31.818350

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	2900	23.38
2	A'	3099	2821	9.11
3	A'	2646	2409	132.70
4	A'	1591	1448	2.05
5	A'	1445	1316	49.28
6	A'	1341	1221	41.17
7	A'	1158	1054	73.76
8	A'	989	901	12.71
9	A'	639	582	1.61
10	A"	3227	2938	31.65
11	A"	2702	2460	202.88
12	A"	1552	1413	3.43
13	A"	1141	1039	21.35
14	A"	725	660	2.33
15	A"	135	123	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.689	0.000
B2	-0.014	0.879	0.000
H3	1.040	-0.981	0.000
H4	-0.455	-1.131	0.886
H5	-0.455	-1.131	-0.886
H6	0.012	1.492	-1.022
H7	0.012	1.492	1.022

	C1	B2	H3	H4	H5	H6	H7
C1		1.5677	1.0940	1.0834	1.0834	2.4092	2.4092
B2	1.5677		2.1377	2.2396	2.2396	1.1923	1.1923
H3	1.0940	2.1377		1.7441	1.7441	2.8669	2.8669
H4	1.0834	2.2396	1.7441		1.7715	3.2769	2.6679
H5	1.0834	2.2396	1.7441	1.7715		2.6679	3.2769
H6	2.4092	1.1923	2.8669	3.2769	2.6679		2.0434
H7	2.4092	1.1923	2.8669	2.6679	3.2769	2.0434

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.994	C1	B2	H7	120.994
B2	C1	H3	105.477	B2	C1	H4	114.055
B2	C1	H5	114.055	H3	C1	H4	106.453
H3	C1	H5	106.453	H4	C1	H5	109.684
H6	B2	H7	117.948

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: HF/aug-cc-pVTZ

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	-0.888
2	B	-0.064
3	H	0.302
4	H	0.323
5	H	0.323
6	H	0.002
7	H	0.002

	x	y	z	Total
	0.040	-0.496	0.000	0.497
CHELPG
AIM
ESP

	x	y	z
x	3.582	-0.015	0.000
y	-0.015	4.582	0.000
z	0.000	0.000	4.145

<r²>	29.461
(<r²>)^1/2	5.428

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)