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	hartrees
Energy at 0K	-65.142600
Energy at 298.15K	-65.146496
HF Energy	-65.142600
Nuclear repulsion energy	31.855654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3471	3050	3.82
2	A'	3322	2920	10.00
3	A'	2996	2633	13.87
4	A'	1694	1489	1.44
5	A'	1540	1354	42.38
6	A'	1432	1258	37.19
7	A'	1196	1051	108.59
8	A'	1071	941	14.56
9	A'	715	629	0.33
10	A"	3533	3105	0.07
11	A"	3136	2757	16.12
12	A"	1667	1465	4.03
13	A"	1200	1054	24.01
14	A"	782	687	0.06
15	A"	107	94	2.59

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	-0.683	0.000
B2	-0.013	0.877	0.000
H3	1.047	-0.994	0.000
H4	-0.466	-1.125	0.895
H5	-0.466	-1.125	-0.895
H6	0.011	1.478	-1.009
H7	0.011	1.478	1.009

	C1	B2	H3	H4	H5	H6	H7
C1		1.5605	1.1045	1.0959	1.0959	2.3851	2.3851
B2	1.5605		2.1508	2.2395	2.2395	1.1745	1.1745
H3	1.1045	2.1508		1.7625	1.7625	2.8642	2.8642
H4	1.0959	2.2395	1.7625		1.7894	3.2599	2.6486
H5	1.0959	2.2395	1.7625	1.7894		2.6486	3.2599
H6	2.3851	1.1745	2.8642	3.2599	2.6486		2.0183
H7	2.3851	1.1745	2.8642	2.6486	3.2599	2.0183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.749	C1	B2	H7	120.749
B2	C1	H3	106.363	B2	C1	H4	113.780
B2	C1	H5	113.780	H3	C1	H4	106.446
H3	C1	H5	106.446	H4	C1	H5	109.447
H6	B2	H7	118.451

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: mPW1PW91/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	-0.343
2	B	0.182
3	H	0.092
4	H	0.082
5	H	0.082
6	H	-0.047
7	H	-0.047

	x	y	z	Total
	0.124	-0.532	0.000	0.546
CHELPG
AIM
ESP

	x	y	z
x	1.384	-0.037	0.000
y	-0.037	1.999	0.000
z	0.000	0.000	1.682

<r²>	28.294
(<r²>)^1/2	5.319

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: mPW1PW91/STO-3G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)