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	hartrees
Energy at 0K	-65.973957
Energy at 298.15K	-65.977899
HF Energy	-65.973957
Nuclear repulsion energy	31.790610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3061	2950	17.06
2	A'	2961	2854	5.64
3	A'	2575	2481	115.55
4	A'	1491	1437	2.68
5	A'	1340	1291	70.06
6	A'	1264	1218	23.61
7	A'	1091	1051	65.73
8	A'	969	934	14.36
9	A'	555	535	0.79
10	A"	3109	2997	21.30
11	A"	2642	2546	162.55
12	A"	1445	1392	4.45
13	A"	1071	1032	19.01
14	A"	683	658	0.93
15	A"	163	157	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.683	0.000
B2	-0.019	0.874	0.000
H3	1.054	-0.952	0.000
H4	-0.439	-1.147	0.896
H5	-0.439	-1.147	-0.896
H6	0.015	1.488	-1.027
H7	0.015	1.488	1.027

	C1	B2	H3	H4	H5	H6	H7
C1		1.5567	1.1061	1.0929	1.0929	2.4018	2.4018
B2	1.5567		2.1176	2.2502	2.2502	1.1970	1.1970
H3	1.1061	2.1176		1.7521	1.7521	2.8438	2.8438
H4	1.0929	2.2502	1.7521		1.7915	3.2934	2.6771
H5	1.0929	2.2502	1.7521	1.7915		2.6771	3.2934
H6	2.4018	1.1970	2.8438	3.2934	2.6771		2.0538
H7	2.4018	1.1970	2.8438	2.6771	3.2934	2.0538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.870	C1	B2	H7	120.870
B2	C1	H3	104.069	B2	C1	H4	115.136
B2	C1	H5	115.136	H3	C1	H4	105.647
H3	C1	H5	105.647	H4	C1	H5	110.088
H6	B2	H7	118.158

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: TPSSh/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	-0.407
2	B	0.087
3	H	0.117
4	H	0.123
5	H	0.123
6	H	-0.021
7	H	-0.021

	x	y	z	Total
	0.109	-0.651	0.000	0.660
CHELPG
AIM
ESP

	x	y	z
x	3.153	-0.016	0.000
y	-0.016	4.720	0.000
z	0.000	0.000	4.113

<r²>	29.334
(<r²>)^1/2	5.416

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)