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	hartrees
Energy at 0K	-65.953683
Energy at 298.15K	-65.957627
HF Energy	-65.953683
Nuclear repulsion energy	31.618521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	2985	16.94
2	A'	2964	2882	4.43
3	A'	2581	2510	121.24
4	A'	1467	1426	0.98
5	A'	1322	1285	60.86
6	A'	1245	1211	20.56
7	A'	1081	1051	59.66
8	A'	974	947	15.04
9	A'	541	526	0.91
10	A"	3124	3038	19.17
11	A"	2651	2578	173.66
12	A"	1418	1378	2.47
13	A"	1060	1030	17.97
14	A"	675	657	0.94
15	A"	177	172	1.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.685	0.000
B2	-0.020	0.875	0.000
H3	1.065	-0.941	0.000
H4	-0.436	-1.157	0.904
H5	-0.436	-1.157	-0.904
H6	0.016	1.495	-1.037
H7	0.016	1.495	1.037

	C1	B2	H3	H4	H5	H6	H7
C1		1.5600	1.1155	1.1015	1.1015	2.4138	2.4138
B2	1.5600		2.1160	2.2627	2.2627	1.2082	1.2082
H3	1.1155	2.1160		1.7659	1.7659	2.8476	2.8476
H4	1.1015	2.2627	1.7659		1.8084	3.3170	2.6932
H5	1.1015	2.2627	1.7659	1.8084		2.6932	3.3170
H6	2.4138	1.2082	2.8476	3.3170	2.6932		2.0731
H7	2.4138	1.2082	2.8476	2.6932	3.3170	2.0731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.853	C1	B2	H7	120.853
B2	C1	H3	103.279	B2	C1	H4	115.381
B2	C1	H5	115.381	H3	C1	H4	105.598
H3	C1	H5	105.598	H4	C1	H5	110.343
H6	B2	H7	118.176

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: TPSSh/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	-0.101
2	B	0.026
3	H	0.057
4	H	0.039
5	H	0.039
6	H	-0.030
7	H	-0.030

	x	y	z	Total
	0.121	-0.736	0.000	0.746
CHELPG
AIM
ESP

	x	y	z
x	3.043	-0.036	0.000
y	-0.036	4.580	0.000
z	0.000	0.000	3.961

<r²>	29.422
(<r²>)^1/2	5.424

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)