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	hartrees
Energy at 0K	-65.866617
Energy at 298.15K	-65.870558
HF Energy	-65.866617
Nuclear repulsion energy	31.886108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3090	2969	11.42
2	A'	2985	2869	4.13
3	A'	2567	2467	107.76
4	A'	1467	1410	2.71
5	A'	1318	1266	73.14
6	A'	1241	1193	14.33
7	A'	1078	1036	59.65
8	A'	981	943	12.25
9	A'	546	524	0.67
10	A"	3142	3020	13.09
11	A"	2637	2534	146.44
12	A"	1419	1364	4.47
13	A"	1058	1016	19.41
14	A"	679	652	0.68
15	A"	170	164	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.680	0.000
B2	-0.020	0.868	0.000
H3	1.055	-0.938	0.000
H4	-0.434	-1.145	0.896
H5	-0.434	-1.145	-0.896
H6	0.014	1.484	-1.027
H7	0.014	1.484	1.027

	C1	B2	H3	H4	H5	H6	H7
C1		1.5484	1.1045	1.0909	1.0909	2.3960	2.3960
B2	1.5484		2.1010	2.2419	2.2419	1.1980	1.1980
H3	1.1045	2.1010		1.7494	1.7494	2.8289	2.8289
H4	1.0909	2.2419	1.7494		1.7919	3.2879	2.6703
H5	1.0909	2.2419	1.7494	1.7919		2.6703	3.2879
H6	2.3960	1.1980	2.8289	3.2879	2.6703		2.0535
H7	2.3960	1.1980	2.8289	2.6703	3.2879	2.0535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.959	C1	B2	H7	120.959
B2	C1	H3	103.473	B2	C1	H4	115.205
B2	C1	H5	115.205	H3	C1	H4	105.662
H3	C1	H5	105.662	H4	C1	H5	110.430
H6	B2	H7	117.980

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBE1PBE/cc-pVTZ

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	-0.332
2	B	-0.016
3	H	0.103
4	H	0.110
5	H	0.110
6	H	0.012
7	H	0.012

	x	y	z	Total
	0.106	-0.716	0.000	0.724
CHELPG
AIM
ESP

	x	y	z
x	3.463	-0.030	0.000
y	-0.030	4.829	0.000
z	0.000	0.000	4.197

<r²>	29.188
(<r²>)^1/2	5.403

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)