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	hartrees
Energy at 0K	-65.901097
Energy at 298.15K	-65.904931
HF Energy	-65.901097
Nuclear repulsion energy	31.757782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3102	11.49
2	A'	3011	3011	3.00
3	A'	2611	2611	110.00
4	A'	1441	1441	3.59
5	A'	1313	1313	81.33
6	A'	1238	1238	9.61
7	A'	1075	1075	59.66
8	A'	978	978	10.79
9	A'	547	547	0.81
10	A"	3154	3154	12.67
11	A"	2680	2680	158.48
12	A"	1400	1400	4.57
13	A"	1050	1050	19.17
14	A"	666	666	1.37
15	A"	111	111	1.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.684	0.000
B2	-0.019	0.872	0.000
H3	1.059	-0.942	0.000
H4	-0.438	-1.146	0.901
H5	-0.438	-1.146	-0.901
H6	0.014	1.487	-1.031
H7	0.014	1.487	1.031

	C1	B2	H3	H4	H5	H6	H7
C1		1.5559	1.1090	1.0957	1.0957	2.4032	2.4032
B2	1.5559		2.1109	2.2494	2.2494	1.2010	1.2010
H3	1.1090	2.1109		1.7595	1.7595	2.8386	2.8386
H4	1.0957	2.2494	1.7595		1.8013	3.2966	2.6743
H5	1.0957	2.2494	1.7595	1.8013		2.6743	3.2966
H6	2.4032	1.2010	2.8386	3.2966	2.6743		2.0628
H7	2.4032	1.2010	2.8386	2.6743	3.2966	2.0628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.773	C1	B2	H7	120.773
B2	C1	H3	103.491	B2	C1	H4	114.948
B2	C1	H5	114.948	H3	C1	H4	105.888
H3	C1	H5	105.888	H4	C1	H5	110.562
H6	B2	H7	118.358

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: M06-2X/aug-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	0.906
2	B	-0.998
3	H	-0.319
4	H	-0.376
5	H	-0.376
6	H	0.581
7	H	0.581

	x	y	z	Total
	0.088	-0.608	0.000	0.615
CHELPG
AIM
ESP

	x	y	z
x	3.828	-0.041	0.000
y	-0.041	5.044	0.000
z	0.000	0.000	4.435

<r²>	29.423
(<r²>)^1/2	5.424

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)