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	hartrees
Energy at 0K	-65.555745
Energy at 298.15K	-65.559655
HF Energy	-65.555745
Nuclear repulsion energy	31.650681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	2960	9.85
2	A'	2977	2862	3.75
3	A'	2592	2492	92.20
4	A'	1529	1470	5.26
5	A'	1384	1331	74.93
6	A'	1255	1207	35.22
7	A'	1095	1053	84.71
8	A'	978	940	13.77
9	A'	630	606	0.64
10	A"	3130	3008	12.94
11	A"	2669	2565	134.56
12	A"	1498	1440	7.13
13	A"	1084	1042	26.82
14	A"	700	672	0.02
15	A"	110	106	3.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.687	0.000
B2	-0.015	0.877	0.000
H3	1.052	-0.991	0.000
H4	-0.457	-1.136	0.898
H5	-0.457	-1.136	-0.898
H6	0.013	1.497	-1.029
H7	0.013	1.497	1.029

	C1	B2	H3	H4	H5	H6	H7
C1		1.5640	1.1099	1.0971	1.0971	2.4144	2.4144
B2	1.5640		2.1520	2.2481	2.2481	1.2019	1.2019
H3	1.1099	2.1520		1.7620	1.7620	2.8867	2.8867
H4	1.0971	2.2481	1.7620		1.7967	3.2966	2.6774
H5	1.0971	2.2481	1.7620	1.7967		2.6774	3.2966
H6	2.4144	1.2019	2.8867	3.2966	2.6774		2.0589
H7	2.4144	1.2019	2.8867	2.6774	3.2966	2.0589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.041	C1	B2	H7	121.041
B2	C1	H3	105.935	B2	C1	H4	114.156
B2	C1	H5	114.156	H3	C1	H4	105.946
H3	C1	H5	105.946	H4	C1	H5	109.936
H6	B2	H7	117.849

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3PW91/3-21G

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	-0.901
2	B	0.224
3	H	0.230
4	H	0.220
5	H	0.220
6	H	0.003
7	H	0.003

	x	y	z	Total
	0.158	-0.740	0.000	0.757
CHELPG
AIM
ESP

	x	y	z
x	2.664	-0.038	0.000
y	-0.038	3.954	0.000
z	0.000	0.000	3.444

<r²>	29.441
(<r²>)^1/2	5.426

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)