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	hartrees
Energy at 0K	-65.523737
Energy at 298.15K	-65.527620
HF Energy	-65.523737
Nuclear repulsion energy	31.486244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2985	2969	11.98
2	A'	2880	2864	6.19
3	A'	2554	2540	87.49
4	A'	1504	1495	3.17
5	A'	1353	1346	56.92
6	A'	1234	1227	35.62
7	A'	1080	1074	71.55
8	A'	951	945	13.71
9	A'	612	609	0.83
10	A"	3031	3014	19.08
11	A"	2626	2612	128.21
12	A"	1470	1462	4.60
13	A"	1062	1056	22.41
14	A"	687	683	0.05
15	A"	112	112	3.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	-0.689	0.000
B2	-0.016	0.883	0.000
H3	1.060	-0.995	0.000
H4	-0.457	-1.145	0.904
H5	-0.457	-1.145	-0.904
H6	0.012	1.504	-1.032
H7	0.012	1.504	1.032

	C1	B2	H3	H4	H5	H6	H7
C1		1.5720	1.1178	1.1039	1.1039	2.4245	2.4245
B2	1.5720		2.1634	2.2631	2.2631	1.2053	1.2053
H3	1.1178	2.1634		1.7715	1.7715	2.8994	2.8994
H4	1.1039	2.2631	1.7715		1.8074	3.3144	2.6933
H5	1.1039	2.2631	1.7715	1.8074		2.6933	3.3144
H6	2.4245	1.2053	2.8994	3.3144	2.6933		2.0647
H7	2.4245	1.2053	2.8994	2.6933	3.3144	2.0647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.042	C1	B2	H7	121.042
B2	C1	H3	105.849	B2	C1	H4	114.366
B2	C1	H5	114.366	H3	C1	H4	105.763
H3	C1	H5	105.763	H4	C1	H5	109.899
H6	B2	H7	117.846

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: BLYP/3-21G

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	-0.753
2	B	0.168
3	H	0.197
4	H	0.185
5	H	0.185
6	H	0.010
7	H	0.010

	x	y	z	Total
	0.162	-0.774	0.000	0.791
CHELPG
AIM
ESP

	x	y	z
x	2.705	-0.045	0.000
y	-0.045	4.078	0.000
z	0.000	0.000	3.458

<r²>	29.673
(<r²>)^1/2	5.447

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)