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	hartrees
Energy at 0K	-65.558353
Energy at 298.15K	-65.562200
HF Energy	-65.558353
Nuclear repulsion energy	31.641158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3110	8.90
2	A'	3008	3008	2.83
3	A'	2585	2585	92.06
4	A'	1544	1544	6.29
5	A'	1401	1401	78.18
6	A'	1265	1265	36.72
7	A'	1095	1095	91.24
8	A'	974	974	14.43
9	A'	642	642	0.25
10	A"	3159	3159	11.46
11	A"	2663	2663	136.75
12	A"	1511	1511	8.10
13	A"	1095	1095	27.46
14	A"	709	709	0.03
15	A"	67	67	3.29

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.689	0.000
B2	-0.014	0.879	0.000
H3	1.049	-0.998	0.000
H4	-0.461	-1.131	0.897
H5	-0.461	-1.131	-0.897
H6	0.012	1.497	-1.030
H7	0.012	1.497	1.030

	C1	B2	H3	H4	H5	H6	H7
C1		1.5679	1.1067	1.0954	1.0954	2.4163	2.4163
B2	1.5679		2.1569	2.2463	2.2463	1.2014	1.2014
H3	1.1067	2.1569		1.7612	1.7612	2.8912	2.8912
H4	1.0954	2.2463	1.7612		1.7934	3.2930	2.6737
H5	1.0954	2.2463	1.7612	1.7934		2.6737	3.2930
H6	2.4163	1.2014	2.8912	3.2930	2.6737		2.0603
H7	2.4163	1.2014	2.8912	2.6737	3.2930	2.0603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.941	C1	B2	H7	120.941
B2	C1	H3	106.214	B2	C1	H4	113.826
B2	C1	H5	113.826	H3	C1	H4	106.216
H3	C1	H5	106.216	H4	C1	H5	109.891
H6	B2	H7	118.056

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/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	-0.900
2	B	0.234
3	H	0.227
4	H	0.219
5	H	0.219
6	H	0.001
7	H	0.001

	x	y	z	Total
	0.149	-0.680	0.000	0.696
CHELPG
AIM
ESP

	x	y	z
x	2.657	-0.035	0.000
y	-0.035	3.886	0.000
z	0.000	0.000	3.444

<r²>	29.478
(<r²>)^1/2	5.429

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)