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	hartrees
Energy at 0K	-65.925846
Energy at 298.15K	-65.929771
HF Energy	-65.925846
Nuclear repulsion energy	31.758147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2976	14.11
2	A'	2999	2874	3.56
3	A'	2568	2461	113.17
4	A'	1450	1390	2.59
5	A'	1308	1254	74.56
6	A'	1229	1178	13.16
7	A'	1073	1028	56.81
8	A'	980	940	10.56
9	A'	537	515	0.59
10	A"	3162	3030	15.56
11	A"	2643	2532	153.33
12	A"	1400	1342	4.31
13	A"	1051	1007	18.28
14	A"	675	646	1.00
15	A"	167	160	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.682	0.000
B2	-0.020	0.870	0.000
H3	1.060	-0.939	0.000
H4	-0.435	-1.149	0.901
H5	-0.435	-1.149	-0.901
H6	0.014	1.490	-1.034
H7	0.014	1.490	1.034

	C1	B2	H3	H4	H5	H6	H7
C1		1.5520	1.1099	1.0966	1.0966	2.4051	2.4051
B2	1.5520		2.1070	2.2498	2.2498	1.2055	1.2055
H3	1.1099	2.1070		1.7582	1.7582	2.8394	2.8394
H4	1.0966	2.2498	1.7582		1.8016	3.3025	2.6800
H5	1.0966	2.2498	1.7582	1.8016		2.6800	3.3025
H6	2.4051	1.2055	2.8394	3.3025	2.6800		2.0672
H7	2.4051	1.2055	2.8394	2.6800	3.3025	2.0672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.924	C1	B2	H7	120.924
B2	C1	H3	103.413	B2	C1	H4	115.221
B2	C1	H5	115.221	H3	C1	H4	105.656
H3	C1	H5	105.656	H4	C1	H5	110.458
H6	B2	H7	118.051

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.530
2	B	-0.730
3	H	-0.193
4	H	-0.255
5	H	-0.255
6	H	0.452
7	H	0.452

	x	y	z	Total
	0.096	-0.682	0.000	0.689
CHELPG
AIM
ESP

	x	y	z
x	3.792	-0.039	0.000
y	-0.039	5.084	0.000
z	0.000	0.000	4.424

<r²>	29.360
(<r²>)^1/2	5.419

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)