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	hartrees
Energy at 0K	-65.939716
Energy at 298.15K	-65.943654
HF Energy	-65.939716
Nuclear repulsion energy	31.845360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	2970	13.23
2	A'	2980	2874	3.66
3	A'	2565	2473	111.40
4	A'	1473	1420	3.90
5	A'	1325	1278	77.52
6	A'	1243	1199	17.71
7	A'	1080	1041	65.66
8	A'	975	941	12.40
9	A'	554	535	0.70
10	A"	3131	3020	14.68
11	A"	2636	2542	152.58
12	A"	1426	1375	5.80
13	A"	1058	1021	19.83
14	A"	685	660	0.66
15	A"	164	158	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.681	0.000
B2	-0.019	0.870	0.000
H3	1.054	-0.947	0.000
H4	-0.437	-1.145	0.896
H5	-0.437	-1.145	-0.896
H6	0.014	1.487	-1.027
H7	0.014	1.487	1.027

	C1	B2	H3	H4	H5	H6	H7
C1		1.5512	1.1048	1.0920	1.0920	2.3992	2.3992
B2	1.5512		2.1096	2.2444	2.2444	1.1985	1.1985
H3	1.1048	2.1096		1.7506	1.7506	2.8384	2.8384
H4	1.0920	2.2444	1.7506		1.7914	3.2905	2.6734
H5	1.0920	2.2444	1.7506	1.7914		2.6734	3.2905
H6	2.3992	1.1985	2.8384	3.2905	2.6734		2.0542
H7	2.3992	1.1985	2.8384	2.6734	3.2905	2.0542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.972	C1	B2	H7	120.972
B2	C1	H3	103.903	B2	C1	H4	115.130
B2	C1	H5	115.130	H3	C1	H4	105.662
H3	C1	H5	105.662	H4	C1	H5	110.218
H6	B2	H7	117.957

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3PW91/TZVP

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	-0.457
2	B	0.105
3	H	0.130
4	H	0.137
5	H	0.137
6	H	-0.026
7	H	-0.026

	x	y	z	Total
	0.120	-0.688	0.000	0.698
CHELPG
AIM
ESP

	x	y	z
x	3.143	-0.013	0.000
y	-0.013	4.697	0.000
z	0.000	0.000	4.113

<r²>	29.237
(<r²>)^1/2	5.407

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)