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	hartrees
Energy at 0K	-65.855341
Energy at 298.15K	-65.859272
HF Energy	-65.855341
Nuclear repulsion energy	31.820795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	2976	11.08
2	A'	3001	2874	3.20
3	A'	2581	2472	101.26
4	A'	1472	1410	1.41
5	A'	1321	1265	65.87
6	A'	1244	1191	14.12
7	A'	1082	1037	64.62
8	A'	982	941	12.28
9	A'	541	518	0.92
10	A"	3162	3028	12.49
11	A"	2656	2543	134.27
12	A"	1426	1366	3.29
13	A"	1056	1012	18.73
14	A"	675	647	0.41
15	A"	171	164	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.682	0.000
B2	-0.020	0.871	0.000
H3	1.056	-0.939	0.000
H4	-0.434	-1.149	0.897
H5	-0.434	-1.149	-0.897
H6	0.015	1.487	-1.028
H7	0.015	1.487	1.028

	C1	B2	H3	H4	H5	H6	H7
C1		1.5524	1.1061	1.0929	1.0929	2.4008	2.4008
B2	1.5524		2.1049	2.2483	2.2483	1.1996	1.1996
H3	1.1061	2.1049		1.7521	1.7521	2.8331	2.8331
H4	1.0929	2.2483	1.7521		1.7935	3.2952	2.6776
H5	1.0929	2.2483	1.7521	1.7935		2.6776	3.2952
H6	2.4008	1.1996	2.8331	3.2952	2.6776		2.0568
H7	2.4008	1.1996	2.8331	2.6776	3.2952	2.0568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.937	C1	B2	H7	120.937
B2	C1	H3	103.431	B2	C1	H4	115.310
B2	C1	H5	115.310	H3	C1	H4	105.650
H3	C1	H5	105.650	H4	C1	H5	110.275
H6	B2	H7	118.016

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.463
2	B	0.018
3	H	0.164
4	H	0.149
5	H	0.149
6	H	-0.008
7	H	-0.008

	x	y	z	Total
	0.120	-0.745	0.000	0.755
CHELPG
AIM
ESP

	x	y	z
x	2.987	-0.016	0.000
y	-0.016	4.302	0.000
z	0.000	0.000	3.754

<r²>	29.025
(<r²>)^1/2	5.387

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)