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	hartrees
Energy at 0K	-65.960774
Energy at 298.15K	-65.964698
HF Energy	-65.960774
Nuclear repulsion energy	31.808069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	2955	18.52
2	A'	2965	2865	6.38
3	A'	2557	2470	114.97
4	A'	1497	1447	4.21
5	A'	1352	1307	71.24
6	A'	1248	1206	27.78
7	A'	1088	1051	69.51
8	A'	969	936	12.17
9	A'	574	555	0.39
10	A"	3105	3001	24.78
11	A"	2624	2535	163.74
12	A"	1458	1409	5.80
13	A"	1070	1033	21.01
14	A"	690	666	1.03
15	A"	148	143	1.94

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.681	0.000
B2	-0.018	0.873	0.000
H3	1.051	-0.964	0.000
H4	-0.442	-1.145	0.895
H5	-0.442	-1.145	-0.895
H6	0.014	1.489	-1.025
H7	0.014	1.489	1.025

	C1	B2	H3	H4	H5	H6	H7
C1		1.5542	1.1055	1.0931	1.0931	2.4010	2.4010
B2	1.5542		2.1247	2.2474	2.2474	1.1969	1.1969
H3	1.1055	2.1247		1.7500	1.7500	2.8540	2.8540
H4	1.0931	2.2474	1.7500		1.7890	3.2913	2.6766
H5	1.0931	2.2474	1.7500	1.7890		2.6766	3.2913
H6	2.4010	1.1969	2.8540	3.2913	2.6766		2.0507
H7	2.4010	1.1969	2.8540	2.6766	3.2913	2.0507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.012	C1	B2	H7	121.012
B2	C1	H3	104.785	B2	C1	H4	115.084
B2	C1	H5	115.084	H3	C1	H4	105.488
H3	C1	H5	105.488	H4	C1	H5	109.835
H6	B2	H7	117.888

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3LYP/6-311G*

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	-0.797
2	B	0.062
3	H	0.215
4	H	0.216
5	H	0.216
6	H	0.044
7	H	0.044

	x	y	z	Total
	0.110	-0.654	0.000	0.663
CHELPG
AIM
ESP

	x	y	z
x	3.006	-0.031	0.000
y	-0.031	4.569	0.000
z	0.000	0.000	4.056

<r²>	29.443
(<r²>)^1/2	5.426

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)