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	hartrees
Energy at 0K	-11.423471
Energy at 298.15K	-11.427445
HF Energy	-11.423471
Nuclear repulsion energy	18.570678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3105	3105	20.39
2	A'	2994	2994	1.33
3	A'	2538	2538	130.25
4	A'	1512	1512	9.63
5	A'	1382	1382	84.15
6	A'	1232	1232	33.04
7	A'	1097	1097	64.21
8	A'	968	968	11.29
9	A'	630	630	0.32
10	A"	3152	3152	24.71
11	A"	2619	2619	208.14
12	A"	1484	1484	11.00
13	A"	1078	1078	26.04
14	A"	693	693	0.51
15	A"	146	146	2.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.691	0.000
B2	-0.014	0.881	0.000
H3	1.049	-0.998	0.000
H4	-0.462	-1.134	0.897
H5	-0.462	-1.134	-0.897
H6	0.011	1.504	-1.033
H7	0.011	1.504	1.033

	C1	B2	H3	H4	H5	H6	H7
C1		1.5717	1.1062	1.0960	1.0960	2.4256	2.4256
B2	1.5717		2.1585	2.2500	2.2500	1.2065	1.2065
H3	1.1062	2.1585		1.7622	1.7622	2.8986	2.8986
H4	1.0960	2.2500	1.7622		1.7940	3.3019	2.6826
H5	1.0960	2.2500	1.7622	1.7940		2.6826	3.3019
H6	2.4256	1.2065	2.8986	3.3019	2.6826		2.0660
H7	2.4256	1.2065	2.8986	2.6826	3.3019	2.0660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.079	C1	B2	H7	121.079
B2	C1	H3	106.114	B2	C1	H4	113.815
B2	C1	H5	113.815	H3	C1	H4	106.298
H3	C1	H5	106.298	H4	C1	H5	109.861
H6	B2	H7	117.788

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	-0.589
2	B	0.093
3	H	0.174
4	H	0.170
5	H	0.170
6	H	-0.009
7	H	-0.009

	x	y	z	Total
	0.146	-0.649	0.000	0.665
CHELPG
AIM
ESP

	x	y	z
x	2.848	-0.024	0.000
y	-0.024	4.269	0.000
z	0.000	0.000	3.869

<r²>	27.032
(<r²>)^1/2	5.199

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)