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	hartrees
Energy at 0K	-65.846347
Energy at 298.15K	-65.850242
HF Energy	-65.846347
Nuclear repulsion energy	31.750910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3006	2985	11.54
2	A'	2898	2878	4.96
3	A'	2511	2493	104.11
4	A'	1424	1414	2.27
5	A'	1272	1263	73.89
6	A'	1204	1196	11.11
7	A'	1049	1042	52.48
8	A'	962	956	12.03
9	A'	517	513	0.73
10	A"	3058	3037	13.62
11	A"	2580	2562	138.65
12	A"	1371	1362	4.25
13	A"	1027	1020	17.94
14	A"	662	657	0.58
15	A"	173	172	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.681	0.000
B2	-0.021	0.870	0.000
H3	1.063	-0.931	0.000
H4	-0.429	-1.156	0.903
H5	-0.429	-1.156	-0.903
H6	0.013	1.489	-1.032
H7	0.013	1.489	1.032

	C1	B2	H3	H4	H5	H6	H7
C1		1.5513	1.1130	1.0981	1.0981	2.4033	2.4033
B2	1.5513		2.1025	2.2550	2.2550	1.2040	1.2040
H3	1.1130	2.1025		1.7582	1.7582	2.8328	2.8328
H4	1.0981	2.2550	1.7582		1.8051	3.3066	2.6846
H5	1.0981	2.2550	1.7582	1.8051		2.6846	3.3066
H6	2.4033	1.2040	2.8328	3.3066	2.6846		2.0645
H7	2.4033	1.2040	2.8328	2.6846	3.3066	2.0645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.928	C1	B2	H7	120.928
B2	C1	H3	102.974	B2	C1	H4	115.611
B2	C1	H5	115.611	H3	C1	H4	105.339
H3	C1	H5	105.339	H4	C1	H5	110.546
H6	B2	H7	118.038

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBEultrafine/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	-0.308
2	B	-0.020
3	H	0.102
4	H	0.105
5	H	0.105
6	H	0.008
7	H	0.008

	x	y	z	Total
	0.126	-0.789	0.000	0.799
CHELPG
AIM
ESP

	x	y	z
x	3.575	-0.040	0.000
y	-0.040	5.102	0.000
z	0.000	0.000	4.345

<r²>	29.427
(<r²>)^1/2	5.425

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)