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	hartrees
Energy at 0K	-65.913471
Energy at 298.15K	-65.917376
HF Energy	-65.913471
Nuclear repulsion energy	31.691563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2985	2977	15.41
2	A'	2885	2878	6.35
3	A'	2521	2515	110.00
4	A'	1447	1443	2.75
5	A'	1300	1296	69.87
6	A'	1225	1222	22.12
7	A'	1067	1065	62.07
8	A'	951	948	13.34
9	A'	550	549	0.53
10	A"	3030	3023	20.40
11	A"	2586	2580	154.80
12	A"	1398	1395	4.78
13	A"	1042	1039	18.68
14	A"	677	675	0.94
15	A"	157	156	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.683	0.000
B2	-0.019	0.875	0.000
H3	1.059	-0.956	0.000
H4	-0.439	-1.153	0.900
H5	-0.439	-1.153	-0.900
H6	0.013	1.493	-1.029
H7	0.013	1.493	1.029

	C1	B2	H3	H4	H5	H6	H7
C1		1.5589	1.1120	1.0984	1.0984	2.4074	2.4074
B2	1.5589		2.1255	2.2582	2.2582	1.2006	1.2006
H3	1.1120	2.1255		1.7585	1.7585	2.8549	2.8549
H4	1.0984	2.2582	1.7585		1.8000	3.3052	2.6867
H5	1.0984	2.2582	1.7585	1.8000		2.6867	3.3052
H6	2.4074	1.2006	2.8549	3.3052	2.6867		2.0587
H7	2.4074	1.2006	2.8549	2.6867	3.3052	2.0587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.931	C1	B2	H7	120.931
B2	C1	H3	104.210	B2	C1	H4	115.289
B2	C1	H5	115.289	H3	C1	H4	105.409
H3	C1	H5	105.409	H4	C1	H5	110.046
H6	B2	H7	118.043

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: BLYP/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	-0.443
2	B	0.126
3	H	0.121
4	H	0.129
5	H	0.129
6	H	-0.031
7	H	-0.031

	x	y	z	Total
	0.117	-0.702	0.000	0.712
CHELPG
AIM
ESP

	x	y	z
x	3.293	-0.022	0.000
y	-0.022	4.971	0.000
z	0.000	0.000	4.261

<r²>	29.661
(<r²>)^1/2	5.446

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)