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	hartrees
Energy at 0K	-65.980481
Energy at 298.15K	-65.984416
HF Energy	-65.980481
Nuclear repulsion energy	31.840364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3054	15.84
2	A'	2953	2953	5.67
3	A'	2574	2574	112.91
4	A'	1487	1487	1.77
5	A'	1334	1334	64.85
6	A'	1263	1263	22.31
7	A'	1090	1090	58.86
8	A'	970	970	14.21
9	A'	550	550	0.71
10	A"	3103	3103	20.49
11	A"	2639	2639	157.39
12	A"	1439	1439	3.63
13	A"	1071	1071	18.02
14	A"	680	680	1.08
15	A"	162	162	1.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.682	0.000
B2	-0.019	0.872	0.000
H3	1.053	-0.949	0.000
H4	-0.437	-1.146	0.895
H5	-0.437	-1.146	-0.895
H6	0.014	1.486	-1.025
H7	0.014	1.486	1.025

	C1	B2	H3	H4	H5	H6	H7
C1		1.5543	1.1049	1.0913	1.0913	2.3979	2.3979
B2	1.5543		2.1132	2.2472	2.2472	1.1947	1.1947
H3	1.1049	2.1132		1.7495	1.7495	2.8383	2.8383
H4	1.0913	2.2472	1.7495		1.7894	3.2886	2.6734
H5	1.0913	2.2472	1.7495	1.7894		2.6734	3.2886
H6	2.3979	1.1947	2.8383	3.2886	2.6734		2.0495
H7	2.3979	1.1947	2.8383	2.6734	3.2886	2.0495

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.888	C1	B2	H7	120.888
B2	C1	H3	103.966	B2	C1	H4	115.180
B2	C1	H5	115.180	H3	C1	H4	105.612
H3	C1	H5	105.612	H4	C1	H5	110.143
H6	B2	H7	118.126

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: TPSSh/cc-pVQZ

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	-0.659
2	B	0.554
3	H	0.152
4	H	0.168
5	H	0.168
6	H	-0.192
7	H	-0.192

	x	y	z	Total
	0.088	-0.660	0.000	0.666
CHELPG
AIM
ESP

	x	y	z
x	3.655	-0.033	0.000
y	-0.033	4.992	0.000
z	0.000	0.000	4.298

<r²>	29.264
(<r²>)^1/2	5.410

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: TPSSh/cc-pVQZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)