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	hartrees
Energy at 0K	-65.923355
Energy at 298.15K	-65.927277
HF Energy	-65.923355
Nuclear repulsion energy	31.798282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3092	2972	11.88
2	A'	2989	2873	3.22
3	A'	2577	2477	103.87
4	A'	1470	1414	1.32
5	A'	1319	1268	65.07
6	A'	1244	1196	14.85
7	A'	1082	1040	65.02
8	A'	977	939	12.76
9	A'	544	523	0.88
10	A"	3145	3024	13.82
11	A"	2650	2548	138.00
12	A"	1425	1370	3.23
13	A"	1055	1014	18.82
14	A"	677	651	0.41
15	A"	165	159	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.682	0.000
B2	-0.019	0.872	0.000
H3	1.056	-0.944	0.000
H4	-0.436	-1.149	0.897
H5	-0.436	-1.149	-0.897
H6	0.015	1.489	-1.028
H7	0.015	1.489	1.028

	C1	B2	H3	H4	H5	H6	H7
C1		1.5542	1.1064	1.0935	1.0935	2.4024	2.4024
B2	1.5542		2.1099	2.2500	2.2500	1.1994	1.1994
H3	1.1064	2.1099		1.7526	1.7526	2.8385	2.8385
H4	1.0935	2.2500	1.7526		1.7935	3.2965	2.6794
H5	1.0935	2.2500	1.7526	1.7935		2.6794	3.2965
H6	2.4024	1.1994	2.8385	3.2965	2.6794		2.0559
H7	2.4024	1.1994	2.8385	2.6794	3.2965	2.0559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.957	C1	B2	H7	120.957
B2	C1	H3	103.657	B2	C1	H4	115.276
B2	C1	H5	115.276	H3	C1	H4	105.625
H3	C1	H5	105.625	H4	C1	H5	110.191
H6	B2	H7	117.982

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.467
2	B	0.034
3	H	0.163
4	H	0.148
5	H	0.148
6	H	-0.014
7	H	-0.014

	x	y	z	Total
	0.119	-0.748	0.000	0.757
CHELPG
AIM
ESP

	x	y	z
x	2.995	-0.018	0.000
y	-0.018	4.319	0.000
z	0.000	0.000	3.764

<r²>	29.040
(<r²>)^1/2	5.389

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)