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	hartrees
Energy at 0K	-65.138045
Energy at 298.15K	-65.141933
HF Energy	-65.138045
Nuclear repulsion energy	31.807477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3046	3.73
2	A'	3295	2916	10.06
3	A'	2976	2634	14.17
4	A'	1683	1490	1.47
5	A'	1529	1353	42.55
6	A'	1424	1260	36.68
7	A'	1190	1053	106.94
8	A'	1063	941	14.49
9	A'	710	629	0.39
10	A"	3505	3102	0.14
11	A"	3115	2757	16.62
12	A"	1656	1466	4.05
13	A"	1192	1055	23.81
14	A"	778	688	0.05
15	A"	108	96	2.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.684	0.000
B2	-0.013	0.879	0.000
H3	1.049	-0.996	0.000
H4	-0.466	-1.127	0.896
H5	-0.466	-1.127	-0.896
H6	0.011	1.480	-1.011
H7	0.011	1.480	1.011

	C1	B2	H3	H4	H5	H6	H7
C1		1.5623	1.1067	1.0979	1.0979	2.3884	2.3884
B2	1.5623		2.1540	2.2432	2.2432	1.1763	1.1763
H3	1.1067	2.1540		1.7652	1.7652	2.8686	2.8686
H4	1.0979	2.2432	1.7652		1.7926	3.2652	2.6531
H5	1.0979	2.2432	1.7652	1.7926		2.6531	3.2652
H6	2.3884	1.1763	2.8686	3.2652	2.6531		2.0212
H7	2.3884	1.1763	2.8686	2.6531	3.2652	2.0212

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.758	C1	B2	H7	120.758
B2	C1	H3	106.367	B2	C1	H4	113.824
B2	C1	H5	113.824	H3	C1	H4	106.396
H3	C1	H5	106.396	H4	C1	H5	109.441
H6	B2	H7	118.432

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3PW91/STO-3G

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	-0.341
2	B	0.181
3	H	0.092
4	H	0.081
5	H	0.081
6	H	-0.047
7	H	-0.047

	x	y	z	Total
	0.126	-0.543	0.000	0.558
CHELPG
AIM
ESP

	x	y	z
x	1.393	-0.039	0.000
y	-0.039	2.025	0.000
z	0.000	0.000	1.690

<r²>	28.351
(<r²>)^1/2	5.325

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)