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	hartrees
Energy at 0K	-65.945062
Energy at 298.15K	-65.948980
HF Energy	-65.945062
Nuclear repulsion energy	31.860667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	2962	13.34
2	A'	2994	2862	3.61
3	A'	2557	2445	112.45
4	A'	1489	1424	2.67
5	A'	1338	1279	66.68
6	A'	1256	1201	20.48
7	A'	1082	1034	63.80
8	A'	974	931	13.84
9	A'	573	548	0.48
10	A"	3149	3010	15.87
11	A"	2629	2513	155.39
12	A"	1436	1373	4.28
13	A"	1070	1023	19.55
14	A"	696	665	0.99
15	A"	137	130	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.683	0.000
B2	-0.018	0.871	0.000
H3	1.051	-0.948	0.000
H4	-0.440	-1.141	0.894
H5	-0.440	-1.141	-0.894
H6	0.014	1.485	-1.026
H7	0.014	1.485	1.026

	C1	B2	H3	H4	H5	H6	H7
C1		1.5540	1.1019	1.0894	1.0894	2.3987	2.3987
B2	1.5540		2.1105	2.2417	2.2417	1.1962	1.1962
H3	1.1019	2.1105		1.7493	1.7493	2.8371	2.8371
H4	1.0894	2.2417	1.7493		1.7879	3.2846	2.6682
H5	1.0894	2.2417	1.7493	1.7879		2.6682	3.2846
H6	2.3987	1.1962	2.8371	3.2846	2.6682		2.0524
H7	2.3987	1.1962	2.8371	2.6682	3.2846	2.0524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.875	C1	B2	H7	120.875
B2	C1	H3	103.936	B2	C1	H4	114.859
B2	C1	H5	114.859	H3	C1	H4	105.935
H3	C1	H5	105.935	H4	C1	H5	110.287
H6	B2	H7	118.153

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: wB97X-D/cc-pVTZ

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	-0.311
2	B	-0.047
3	H	0.089
4	H	0.096
5	H	0.096
6	H	0.039
7	H	0.039

	x	y	z	Total
	0.091	-0.662	0.000	0.668
CHELPG
AIM
ESP

	x	y	z
x	3.455	-0.026	0.000
y	-0.026	4.762	0.000
z	0.000	0.000	4.192

<r²>	29.225
(<r²>)^1/2	5.406

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)