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	hartrees
Energy at 0K	-65.846820
Energy at 298.15K	-65.850710
HF Energy	-65.846820
Nuclear repulsion energy	31.751770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3003	2970	11.63
2	A'	2897	2865	4.46
3	A'	2509	2481	107.35
4	A'	1422	1406	2.47
5	A'	1270	1256	75.56
6	A'	1202	1189	11.90
7	A'	1048	1036	51.24
8	A'	961	950	11.69
9	A'	514	508	0.58
10	A"	3055	3021	13.16
11	A"	2578	2550	143.66
12	A"	1368	1353	4.73
13	A"	1026	1014	16.96
14	A"	661	653	0.84
15	A"	172	170	1.98

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	-0.428	-1.156	0.903
H5	-0.428	-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		1.5512	1.1130	1.0981	1.0981	2.4031	2.4031
B2	1.5512		2.1023	2.2551	2.2551	1.2041	1.2041
H3	1.1130	2.1023		1.7580	1.7580	2.8324	2.8324
H4	1.0981	2.2551	1.7580		1.8051	3.3066	2.6844
H5	1.0981	2.2551	1.7580	1.8051		2.6844	3.3066
H6	2.4031	1.2041	2.8324	3.3066	2.6844		2.0650
H7	2.4031	1.2041	2.8324	2.6844	3.3066	2.0650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.909	C1	B2	H7	120.909
B2	C1	H3	102.964	B2	C1	H4	115.627
B2	C1	H5	115.627	H3	C1	H4	105.322
H3	C1	H5	105.322	H4	C1	H5	110.548
H6	B2	H7	118.077

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBEultrafine/aug-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	-0.574
2	B	-0.095
3	H	0.228
4	H	0.206
5	H	0.206
6	H	0.014
7	H	0.014

	x	y	z	Total
	0.117	-0.765	0.000	0.774
CHELPG
AIM
ESP

	x	y	z
x	3.964	-0.051	0.000
y	-0.051	5.418	0.000
z	0.000	0.000	4.606

<r²>	29.456
(<r²>)^1/2	5.427

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)