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	hartrees
Energy at 0K	-65.036269
Energy at 298.15K	-65.040123
HF Energy	-65.036269
Nuclear repulsion energy	31.683869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3058	3.91
2	A'	3204	2927	12.66
3	A'	2907	2656	14.42
4	A'	1638	1497	1.73
5	A'	1481	1353	47.34
6	A'	1389	1269	30.66
7	A'	1161	1061	96.75
8	A'	1045	955	14.99
9	A'	679	620	0.90
10	A"	3416	3120	0.27
11	A"	3043	2780	17.25
12	A"	1608	1470	4.38
13	A"	1162	1062	22.81
14	A"	759	694	0.00
15	A"	113	104	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.684	0.000
B2	-0.014	0.880	0.000
H3	1.058	-0.993	0.000
H4	-0.463	-1.136	0.903
H5	-0.463	-1.136	-0.903
H6	0.011	1.484	-1.016
H7	0.011	1.484	1.016

	C1	B2	H3	H4	H5	H6	H7
C1		1.5638	1.1150	1.1049	1.1049	2.3950	2.3950
B2	1.5638		2.1573	2.2536	2.2536	1.1829	1.1829
H3	1.1150	2.1573		1.7744	1.7744	2.8748	2.8748
H4	1.1049	2.2536	1.7744		1.8055	3.2821	2.6649
H5	1.1049	2.2536	1.7744	1.8055		2.6649	3.2821
H6	2.3950	1.1829	2.8748	3.2821	2.6649		2.0327
H7	2.3950	1.1829	2.8748	2.6649	3.2821	2.0327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.740	C1	B2	H7	120.740
B2	C1	H3	106.063	B2	C1	H4	114.119
B2	C1	H5	114.119	H3	C1	H4	106.129
H3	C1	H5	106.129	H4	C1	H5	109.581
H6	B2	H7	118.462

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBE/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	-0.337
2	B	0.160
3	H	0.096
4	H	0.083
5	H	0.083
6	H	-0.043
7	H	-0.043

	x	y	z	Total
	0.146	-0.629	0.000	0.645
CHELPG
AIM
ESP

	x	y	z
x	1.417	-0.050	0.000
y	-0.050	2.128	0.000
z	0.000	0.000	1.706

<r²>	28.452
(<r²>)^1/2	5.334

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)