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	hartrees
Energy at 0K	-65.898088
Energy at 298.15K	-65.902030
HF Energy	-65.898088
Nuclear repulsion energy	31.910277

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3100	2971	16.37
2	A'	2997	2873	4.76
3	A'	2563	2457	120.07
4	A'	1495	1434	4.72
5	A'	1347	1291	81.41
6	A'	1246	1194	22.88
7	A'	1077	1033	70.17
8	A'	982	941	12.53
9	A'	546	524	0.65
10	A"	3153	3022	19.94
11	A"	2634	2525	168.31
12	A"	1454	1394	6.18
13	A"	1065	1021	21.83
14	A"	683	655	0.88
15	A"	172	165	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.679	0.000
B2	-0.020	0.868	0.000
H3	1.052	-0.943	0.000
H4	-0.434	-1.146	0.894
H5	-0.434	-1.146	-0.894
H6	0.015	1.484	-1.026
H7	0.015	1.484	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5468	1.1032	1.0900	1.0900	2.3941	2.3941
B2	1.5468		2.1038	2.2416	2.2416	1.1972	1.1972
H3	1.1032	2.1038		1.7454	1.7454	2.8312	2.8312
H4	1.0900	2.2416	1.7454		1.7873	3.2866	2.6711
H5	1.0900	2.2416	1.7454	1.7873		2.6711	3.2866
H6	2.3941	1.1972	2.8312	3.2866	2.6711		2.0518
H7	2.3941	1.1972	2.8312	2.6711	3.2866	2.0518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.971	C1	B2	H7	120.971
B2	C1	H3	103.835	B2	C1	H4	115.357
B2	C1	H5	115.357	H3	C1	H4	105.461
H3	C1	H5	105.461	H4	C1	H5	110.143
H6	B2	H7	117.948

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B1B95/6-311G*

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	-0.847
2	B	0.065
3	H	0.228
4	H	0.230
5	H	0.230
6	H	0.047
7	H	0.047

	x	y	z	Total
	0.121	-0.692	0.000	0.702
CHELPG
AIM
ESP

	x	y	z
x	2.985	-0.028	0.000
y	-0.028	4.554	0.000
z	0.000	0.000	4.036

<r²>	29.199
(<r²>)^1/2	5.404

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)