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	hartrees
Energy at 0K	-65.943795
Energy at 298.15K	-65.947739
HF Energy	-65.943795
Nuclear repulsion energy	31.877521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	2956	12.78
2	A'	2997	2860	3.55
3	A'	2576	2457	110.00
4	A'	1480	1412	4.12
5	A'	1332	1271	78.05
6	A'	1248	1191	17.63
7	A'	1084	1034	65.75
8	A'	980	935	12.09
9	A'	556	531	0.70
10	A"	3150	3005	14.02
11	A"	2648	2527	150.95
12	A"	1433	1367	5.86
13	A"	1063	1015	19.94
14	A"	686	655	0.64
15	A"	164	157	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.681	0.000
B2	-0.019	0.869	0.000
H3	1.052	-0.945	0.000
H4	-0.437	-1.143	0.895
H5	-0.437	-1.143	-0.895
H6	0.015	1.485	-1.026
H7	0.015	1.485	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5500	1.1034	1.0906	1.0906	2.3971	2.3971
B2	1.5500		2.1071	2.2417	2.2417	1.1974	1.1974
H3	1.1034	2.1071		1.7490	1.7490	2.8350	2.8350
H4	1.0906	2.2417	1.7490		1.7894	3.2867	2.6701
H5	1.0906	2.2417	1.7490	1.7894		2.6701	3.2867
H6	2.3971	1.1974	2.8350	3.2867	2.6701		2.0526
H7	2.3971	1.1974	2.8350	2.6701	3.2867	2.0526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.959	C1	B2	H7	120.959
B2	C1	H3	103.868	B2	C1	H4	115.084
B2	C1	H5	115.084	H3	C1	H4	105.719
H3	C1	H5	105.719	H4	C1	H5	110.246
H6	B2	H7	117.981

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: mPW1PW91/TZVP

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	-0.448
2	B	0.085
3	H	0.129
4	H	0.135
5	H	0.135
6	H	-0.018
7	H	-0.018

	x	y	z	Total
	0.119	-0.676	0.000	0.687
CHELPG
AIM
ESP

	x	y	z
x	3.124	-0.012	0.000
y	-0.012	4.646	0.000
z	0.000	0.000	4.081

<r²>	29.192
(<r²>)^1/2	5.403

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)