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	hartrees
Energy at 0K	-65.471093
Energy at 298.15K	-65.475098
HF Energy	-65.471093
Nuclear repulsion energy	31.837202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	2894	23.32
2	A'	3099	2815	9.13
3	A'	2647	2405	132.52
4	A'	1591	1445	2.05
5	A'	1446	1314	49.56
6	A'	1343	1220	40.90
7	A'	1158	1052	74.20
8	A'	990	899	12.79
9	A'	639	580	1.60
10	A"	3227	2932	31.57
11	A"	2702	2455	202.67
12	A"	1552	1410	3.43
13	A"	1143	1039	21.42
14	A"	727	660	2.31
15	A"	136	124	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.689	0.000
B2	-0.014	0.878	0.000
H3	1.040	-0.980	0.000
H4	-0.454	-1.130	0.885
H5	-0.454	-1.130	-0.885
H6	0.012	1.492	-1.021
H7	0.012	1.492	1.021

	C1	B2	H3	H4	H5	H6	H7
C1		1.5666	1.0935	1.0829	1.0829	2.4076	2.4076
B2	1.5666		2.1361	2.2384	2.2384	1.1916	1.1916
H3	1.0935	2.1361		1.7433	1.7433	2.8648	2.8648
H4	1.0829	2.2384	1.7433		1.7707	3.2751	2.6665
H5	1.0829	2.2384	1.7433	1.7707		2.6665	3.2751
H6	2.4076	1.1916	2.8648	3.2751	2.6665		2.0423
H7	2.4076	1.1916	2.8648	2.6665	3.2751	2.0423

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.993	C1	B2	H7	120.993
B2	C1	H3	105.454	B2	C1	H4	114.069
B2	C1	H5	114.069	H3	C1	H4	106.449
H3	C1	H5	106.449	H4	C1	H5	109.682
H6	B2	H7	117.950

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: HF/aug-cc-pVQZ

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	-0.867
2	B	0.496
3	H	0.240
4	H	0.283
5	H	0.283
6	H	-0.218
7	H	-0.218

	x	y	z	Total
	0.039	-0.496	0.000	0.497
CHELPG
AIM
ESP

<r²>	29.431
(<r²>)^1/2	5.425

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: HF/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)