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	hartrees
Energy at 0K	-11.416203
Energy at 298.15K	-11.420120
HF Energy	-11.416203
Nuclear repulsion energy	18.551396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3030	2953	31.06
2	A'	2936	2861	6.47
3	A'	2520	2456	132.79
4	A'	1502	1463	7.67
5	A'	1371	1336	75.50
6	A'	1222	1191	37.15
7	A'	1093	1065	60.63
8	A'	959	935	11.00
9	A'	625	609	0.22
10	A"	3083	3004	39.59
11	A"	2600	2534	206.61
12	A"	1474	1436	8.79
13	A"	1070	1043	25.42
14	A"	689	672	0.68
15	A"	117	114	2.34

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.690	0.000
B2	-0.014	0.882	0.000
H3	1.052	-1.001	0.000
H4	-0.461	-1.137	0.898
H5	-0.461	-1.137	-0.898
H6	0.011	1.505	-1.032
H7	0.011	1.505	1.032

	C1	B2	H3	H4	H5	H6	H7
C1		1.5720	1.1098	1.0979	1.0979	2.4264	2.4264
B2	1.5720		2.1634	2.2542	2.2542	1.2063	1.2063
H3	1.1098	2.1634		1.7638	1.7638	2.9039	2.9039
H4	1.0979	2.2542	1.7638		1.7957	3.3061	2.6876
H5	1.0979	2.2542	1.7638	1.7957		2.6876	3.3061
H6	2.4264	1.2063	2.9039	3.3061	2.6876		2.0644
H7	2.4264	1.2063	2.9039	2.6876	3.3061	2.0644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.137	C1	B2	H7	121.137
B2	C1	H3	106.268	B2	C1	H4	114.013
B2	C1	H5	114.013	H3	C1	H4	106.061
H3	C1	H5	106.061	H4	C1	H5	109.728
H6	B2	H7	117.673

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3LYP/CEP-121G

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	-0.516
2	B	0.070
3	H	0.157
4	H	0.155
5	H	0.155
6	H	-0.011
7	H	-0.011

	x	y	z	Total
	0.137	-0.666	0.000	0.680
CHELPG
AIM
ESP

	x	y	z
x	2.927	-0.022	0.000
y	-0.022	4.400	0.000
z	0.000	0.000	3.939

<r²>	27.199
(<r²>)^1/2	5.215

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)