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	hartrees
Energy at 0K	-65.866961
Energy at 298.15K	-65.870900
HF Energy	-65.866961
Nuclear repulsion energy	31.887522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	2969	11.37
2	A'	2984	2869	3.81
3	A'	2566	2467	109.37
4	A'	1466	1410	2.85
5	A'	1316	1265	73.85
6	A'	1240	1192	14.91
7	A'	1077	1036	57.84
8	A'	980	942	11.86
9	A'	544	523	0.60
10	A"	3141	3020	12.74
11	A"	2637	2535	148.76
12	A"	1417	1363	4.82
13	A"	1056	1016	18.38
14	A"	678	652	0.86
15	A"	170	163	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.680	0.000
B2	-0.020	0.868	0.000
H3	1.055	-0.937	0.000
H4	-0.433	-1.145	0.896
H5	-0.433	-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		1.5483	1.1045	1.0908	1.0908	2.3958	2.3958
B2	1.5483		2.1008	2.2420	2.2420	1.1980	1.1980
H3	1.1045	2.1008		1.7492	1.7492	2.8285	2.8285
H4	1.0908	2.2420	1.7492		1.7918	3.2878	2.6701
H5	1.0908	2.2420	1.7492	1.7918		2.6701	3.2878
H6	2.3958	1.1980	2.8285	3.2878	2.6701		2.0538
H7	2.3958	1.1980	2.8285	2.6701	3.2878	2.0538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.943	C1	B2	H7	120.943
B2	C1	H3	103.464	B2	C1	H4	115.218
B2	C1	H5	115.218	H3	C1	H4	105.650
H3	C1	H5	105.650	H4	C1	H5	110.430
H6	B2	H7	118.011

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBE1PBE/aug-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	-0.664
2	B	-0.092
3	H	0.253
4	H	0.244
5	H	0.244
6	H	0.008
7	H	0.008

	x	y	z	Total
	0.099	-0.697	0.000	0.704
CHELPG
AIM
ESP

	x	y	z
x	3.800	-0.039	0.000
y	-0.039	5.081	0.000
z	0.000	0.000	4.400

<r²>	29.199
(<r²>)^1/2	5.404

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)