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	hartrees
Energy at 0K	-65.455784
Energy at 298.15K	-65.459696
HF Energy	-65.407871
Nuclear repulsion energy	31.635294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3096	11.18
2	A'	3000	3000	4.03
3	A'	2627	2627	88.60
4	A'	1559	1559	3.86
5	A'	1414	1414	58.46
6	A'	1283	1283	43.26
7	A'	1120	1120	86.87
8	A'	974	974	13.99
9	A'	649	649	0.10
10	A"	3142	3142	15.72
11	A"	2701	2701	136.35
12	A"	1528	1528	5.39
13	A"	1107	1107	24.83
14	A"	713	713	0.22
15	A"	99	99	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	-0.690	0.000
B2	-0.014	0.881	0.000
H3	1.048	-1.001	0.000
H4	-0.462	-1.132	0.895
H5	-0.462	-1.132	-0.895
H6	0.013	1.499	-1.026
H7	0.013	1.499	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5714	1.1062	1.0944	1.0944	2.4177	2.4177
B2	1.5714		2.1613	2.2482	2.2482	1.1978	1.1978
H3	1.1062	2.1613		1.7605	1.7605	2.8941	2.8941
H4	1.0944	2.2482	1.7605		1.7902	3.2918	2.6763
H5	1.0944	2.2482	1.7605	1.7902		2.6763	3.2918
H6	2.4177	1.1978	2.8941	3.2918	2.6763		2.0519
H7	2.4177	1.1978	2.8941	2.6763	3.2918	2.0519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.041	C1	B2	H7	121.041
B2	C1	H3	106.344	B2	C1	H4	113.797
B2	C1	H5	113.797	H3	C1	H4	106.261
H3	C1	H5	106.261	H4	C1	H5	109.752
H6	B2	H7	117.856

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B2PLYP/3-21G*

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	-0.829
2	B	0.265
3	H	0.205
4	H	0.195
5	H	0.195
6	H	-0.016
7	H	-0.016

	x	y	z	Total
	0.132	-0.645	0.000	0.659
CHELPG
AIM
ESP

	x	y	z
x	2.594	-0.036	0.000
y	-0.036	3.840	0.000
z	0.000	0.000	3.394

<r²>	29.620
(<r²>)^1/2	5.442

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)