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	hartrees
Energy at 0K	-65.956203
Energy at 298.15K	-65.960124
HF Energy	-65.956203
Nuclear repulsion energy	31.729821

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3084	2956	17.89
2	A'	2985	2861	5.26
3	A'	2602	2495	113.78
4	A'	1505	1442	1.09
5	A'	1355	1299	62.49
6	A'	1274	1221	25.03
7	A'	1098	1052	73.38
8	A'	972	931	13.76
9	A'	560	537	0.63
10	A"	3134	3005	22.93
11	A"	2672	2561	166.49
12	A"	1462	1402	2.63
13	A"	1075	1031	19.63
14	A"	681	653	0.66
15	A"	153	147	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.685	0.000
B2	-0.018	0.877	0.000
H3	1.054	-0.959	0.000
H4	-0.442	-1.148	0.897
H5	-0.442	-1.148	-0.897
H6	0.015	1.492	-1.027
H7	0.015	1.492	1.027

	C1	B2	H3	H4	H5	H6	H7
C1		1.5618	1.1065	1.0943	1.0943	2.4072	2.4072
B2	1.5618		2.1258	2.2541	2.2541	1.1973	1.1973
H3	1.1065	2.1258		1.7544	1.7544	2.8531	2.8531
H4	1.0943	2.2541	1.7544		1.7931	3.2977	2.6820
H5	1.0943	2.2541	1.7544	1.7931		2.6820	3.2977
H6	2.4072	1.1973	2.8531	3.2977	2.6820		2.0533
H7	2.4072	1.1973	2.8531	2.6820	3.2977	2.0533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.922	C1	B2	H7	120.922
B2	C1	H3	104.329	B2	C1	H4	114.999
B2	C1	H5	114.999	H3	C1	H4	105.715
H3	C1	H5	105.715	H4	C1	H5	110.031
H6	B2	H7	118.056

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: TPSSh/6-31G**

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	-0.499
2	B	0.206
3	H	0.138
4	H	0.133
5	H	0.133
6	H	-0.055
7	H	-0.055

	x	y	z	Total
	0.122	-0.695	0.000	0.705
CHELPG
AIM
ESP

	x	y	z
x	2.805	-0.019	0.000
y	-0.019	4.256	0.000
z	0.000	0.000	3.733

<r²>	29.214
(<r²>)^1/2	5.405

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)