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	hartrees
Energy at 0K	-65.844387
Energy at 298.15K	-65.848330
HF Energy	-65.844387
Nuclear repulsion energy	31.695281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2992	10.93
2	A'	3001	2886	2.63
3	A'	2571	2472	112.99
4	A'	1446	1390	2.39
5	A'	1306	1256	71.40
6	A'	1221	1174	12.75
7	A'	1068	1027	58.70
8	A'	984	946	12.23
9	A'	536	515	1.16
10	A"	3171	3049	9.94
11	A"	2647	2545	157.34
12	A"	1395	1341	3.78
13	A"	1046	1006	19.19
14	A"	674	648	0.54
15	A"	184	177	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.683	0.000
B2	-0.021	0.870	0.000
H3	1.065	-0.929	0.000
H4	-0.432	-1.155	0.904
H5	-0.432	-1.155	-0.904
H6	0.016	1.492	-1.038
H7	0.016	1.492	1.038

	C1	B2	H3	H4	H5	H6	H7
C1		1.5525	1.1136	1.0999	1.0999	2.4102	2.4102
B2	1.5525		2.1012	2.2550	2.2550	1.2109	1.2109
H3	1.1136	2.1012		1.7636	1.7636	2.8355	2.8355
H4	1.0999	2.2550	1.7636		1.8089	3.3135	2.6877
H5	1.0999	2.2550	1.7636	1.8089		2.6877	3.3135
H6	2.4102	1.2109	2.8355	3.3135	2.6877		2.0762
H7	2.4102	1.2109	2.8355	2.6877	3.3135	2.0762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.929	C1	B2	H7	120.929
B2	C1	H3	102.778	B2	C1	H4	115.408
B2	C1	H5	115.408	H3	C1	H4	105.639
H3	C1	H5	105.639	H4	C1	H5	110.639
H6	B2	H7	118.021

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBE1PBE/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	-0.135
2	B	0.001
3	H	0.071
4	H	0.052
5	H	0.052
6	H	-0.020
7	H	-0.020

	x	y	z	Total
	0.138	-0.772	0.000	0.784
CHELPG
AIM
ESP

	x	y	z
x	3.033	-0.032	0.000
y	-0.032	4.545	0.000
z	0.000	0.000	3.954

<r²>	29.300
(<r²>)^1/2	5.413

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)