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	hartrees
Energy at 0K	-65.919673
Energy at 298.15K	-65.923561
HF Energy	-65.919673
Nuclear repulsion energy	31.712532

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	2957	14.23
2	A'	3014	2859	3.58
3	A'	2588	2455	111.23
4	A'	1519	1441	3.00
5	A'	1374	1303	66.86
6	A'	1266	1201	27.46
7	A'	1090	1034	77.58
8	A'	973	923	11.95
9	A'	583	553	0.27
10	A"	3167	3004	17.37
11	A"	2663	2526	163.01
12	A"	1477	1401	4.71
13	A"	1077	1022	21.32
14	A"	693	658	0.55
15	A"	124	118	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	-0.686	0.000
B2	-0.017	0.876	0.000
H3	1.052	-0.968	0.000
H4	-0.449	-1.142	0.896
H5	-0.449	-1.142	-0.896
H6	0.015	1.493	-1.029
H7	0.015	1.493	1.029

	C1	B2	H3	H4	H5	H6	H7
C1		1.5623	1.1051	1.0943	1.0943	2.4103	2.4103
B2	1.5623		2.1313	2.2500	2.2500	1.2005	1.2005
H3	1.1051	2.1313		1.7565	1.7565	2.8620	2.8620
H4	1.0943	2.2500	1.7565		1.7924	3.2963	2.6787
H5	1.0943	2.2500	1.7565	1.7924		2.6787	3.2963
H6	2.4103	1.2005	2.8620	3.2963	2.6787		2.0589
H7	2.4103	1.2005	2.8620	2.6787	3.2963	2.0589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.916	C1	B2	H7	120.916
B2	C1	H3	104.767	B2	C1	H4	114.615
B2	C1	H5	114.615	H3	C1	H4	105.995
H3	C1	H5	105.995	H4	C1	H5	109.959
H6	B2	H7	118.079

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/6-31G*

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	-0.650
2	B	0.144
3	H	0.183
4	H	0.180
5	H	0.180
6	H	-0.018
7	H	-0.018

	x	y	z	Total
	0.124	-0.646	0.000	0.658
CHELPG
AIM
ESP

	x	y	z
x	2.742	-0.013	0.000
y	-0.013	4.109	0.000
z	0.000	0.000	3.684

<r²>	29.222
(<r²>)^1/2	5.406

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)