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	hartrees
Energy at 0K	-65.854961
Energy at 298.15K	-65.858893
HF Energy	-65.774593
Nuclear repulsion energy	31.684776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3098	14.62
2	A'	2991	2991	4.41
3	A'	2582	2582	112.89
4	A'	1463	1463	2.04
5	A'	1319	1319	71.20
6	A'	1247	1247	17.77
7	A'	1086	1086	59.48
8	A'	974	974	11.16
9	A'	550	550	0.67
10	A"	3152	3152	17.88
11	A"	2653	2653	158.43
12	A"	1414	1414	3.71
13	A"	1062	1062	18.32
14	A"	679	679	1.56
15	A"	161	161	1.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.685	0.000
B2	-0.019	0.875	0.000
H3	1.060	-0.950	0.000
H4	-0.441	-1.149	0.901
H5	-0.441	-1.149	-0.901
H6	0.014	1.492	-1.033
H7	0.014	1.492	1.033

	C1	B2	H3	H4	H5	H6	H7
C1		1.5596	1.1111	1.0978	1.0978	2.4094	2.4094
B2	1.5596		2.1201	2.2553	2.2553	1.2035	1.2035
H3	1.1111	2.1201		1.7616	1.7616	2.8505	2.8505
H4	1.0978	2.2553	1.7616		1.8018	3.3047	2.6832
H5	1.0978	2.2553	1.7616	1.8018		2.6832	3.3047
H6	2.4094	1.2035	2.8505	3.3047	2.6832		2.0654
H7	2.4094	1.2035	2.8505	2.6832	3.3047	2.0654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.847	C1	B2	H7	120.847
B2	C1	H3	103.825	B2	C1	H4	115.030
B2	C1	H5	115.030	H3	C1	H4	105.782
H3	C1	H5	105.782	H4	C1	H5	110.289
H6	B2	H7	118.210

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.783
2	B	-0.912
3	H	-0.282
4	H	-0.335
5	H	-0.335
6	H	0.540
7	H	0.540

	x	y	z	Total
	0.079	-0.614	0.000	0.619
CHELPG
AIM
ESP

	x	y	z
x	3.809	-0.040	0.000
y	-0.040	5.068	0.000
z	0.000	0.000	4.435

<r²>	29.639
(<r²>)^1/2	5.444

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)