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	hartrees
Energy at 0K	-11.439916
Energy at 298.15K	-11.443883
HF Energy	-11.439916
Nuclear repulsion energy	18.605827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3099	23.16
2	A'	3008	3008	3.10
3	A'	2583	2583	125.90
4	A'	1502	1502	5.09
5	A'	1361	1361	76.80
6	A'	1247	1247	28.71
7	A'	1095	1095	63.04
8	A'	961	961	11.13
9	A'	589	589	0.52
10	A"	3143	3143	27.97
11	A"	2660	2660	194.02
12	A"	1465	1465	6.94
13	A"	1068	1068	22.26
14	A"	687	687	0.90
15	A"	171	171	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	-0.688	0.000
B2	-0.016	0.879	0.000
H3	1.053	-0.973	0.000
H4	-0.449	-1.144	0.898
H5	-0.449	-1.144	-0.898
H6	0.013	1.497	-1.030
H7	0.013	1.497	1.030

	C1	B2	H3	H4	H5	H6	H7
C1		1.5678	1.1067	1.0958	1.0958	2.4165	2.4165
B2	1.5678		2.1389	2.2552	2.2552	1.2017	1.2017
H3	1.1067	2.1389		1.7586	1.7586	2.8716	2.8716
H4	1.0958	2.2552	1.7586		1.7957	3.3023	2.6842
H5	1.0958	2.2552	1.7586	1.7957		2.6842	3.3023
H6	2.4165	1.2017	2.8716	3.3023	2.6842		2.0604
H7	2.4165	1.2017	2.8716	2.6842	3.3023	2.0604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.945	C1	B2	H7	120.945
B2	C1	H3	104.896	B2	C1	H4	114.543
B2	C1	H5	114.543	H3	C1	H4	105.963
H3	C1	H5	105.963	H4	C1	H5	110.044
H6	B2	H7	118.035

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/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	-0.623
2	B	0.076
3	H	0.185
4	H	0.187
5	H	0.187
6	H	-0.006
7	H	-0.006

	x	y	z	Total
	0.120	-0.623	0.000	0.635
CHELPG
AIM
ESP

	x	y	z
x	2.951	-0.017	0.000
y	-0.017	4.397	0.000
z	0.000	0.000	3.936

<r²>	26.947
(<r²>)^1/2	5.191

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)