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	hartrees
Energy at 0K	-65.956961
Energy at 298.15K	-65.960884
HF Energy	-65.956961
Nuclear repulsion energy	31.667825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3062	2962	19.44
2	A'	2958	2861	6.06
3	A'	2570	2486	117.93
4	A'	1465	1417	1.46
5	A'	1318	1275	66.88
6	A'	1246	1205	19.69
7	A'	1081	1046	55.91
8	A'	970	939	12.98
9	A'	536	519	0.76
10	A"	3115	3013	24.67
11	A"	2640	2553	163.85
12	A"	1415	1369	3.16
13	A"	1060	1025	17.10
14	A"	672	650	1.42
15	A"	165	160	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.684	0.000
B2	-0.020	0.875	0.000
H3	1.062	-0.947	0.000
H4	-0.438	-1.153	0.902
H5	-0.438	-1.153	-0.902
H6	0.014	1.492	-1.034
H7	0.014	1.492	1.034

	C1	B2	H3	H4	H5	H6	H7
C1		1.5590	1.1128	1.0991	1.0991	2.4099	2.4099
B2	1.5590		2.1187	2.2586	2.2586	1.2048	1.2048
H3	1.1128	2.1187		1.7617	1.7617	2.8492	2.8492
H4	1.0991	2.2586	1.7617		1.8035	3.3092	2.6873
H5	1.0991	2.2586	1.7617	1.8035		2.6873	3.3092
H6	2.4099	1.2048	2.8492	3.3092	2.6873		2.0679
H7	2.4099	1.2048	2.8492	2.6873	3.3092	2.0679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.837	C1	B2	H7	120.837
B2	C1	H3	103.672	B2	C1	H4	115.265
B2	C1	H5	115.265	H3	C1	H4	105.589
H3	C1	H5	105.589	H4	C1	H5	110.259
H6	B2	H7	118.224

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: TPSSh/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	0.554
2	B	-0.600
3	H	-0.212
4	H	-0.270
5	H	-0.270
6	H	0.399
7	H	0.399

	x	y	z	Total
	0.085	-0.656	0.000	0.662
CHELPG
AIM
ESP

	x	y	z
x	3.819	-0.043	0.000
y	-0.043	5.162	0.000
z	0.000	0.000	4.459

<r²>	29.519
(<r²>)^1/2	5.433

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)