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	hartrees
Energy at 0K	-65.849349
Energy at 298.15K	-65.853278
HF Energy	-65.849349
Nuclear repulsion energy	31.817742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	2975	10.53
2	A'	3003	2874	3.08
3	A'	2583	2472	100.30
4	A'	1471	1408	1.49
5	A'	1320	1263	66.93
6	A'	1243	1189	13.38
7	A'	1081	1034	64.69
8	A'	983	940	12.27
9	A'	539	516	0.99
10	A"	3164	3028	11.64
11	A"	2658	2544	132.62
12	A"	1425	1364	3.39
13	A"	1056	1011	18.84
14	A"	675	646	0.38
15	A"	171	164	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.020	-0.682	0.000
B2	-0.020	0.871	0.000
H3	1.056	-0.938	0.000
H4	-0.434	-1.149	0.897
H5	-0.434	-1.149	-0.897
H6	0.015	1.487	-1.029
H7	0.015	1.487	1.029

	C1	B2	H3	H4	H5	H6	H7
C1		1.5524	1.1062	1.0930	1.0930	2.4010	2.4010
B2	1.5524		2.1042	2.2485	2.2485	1.2000	1.2000
H3	1.1062	2.1042		1.7525	1.7525	2.8324	2.8324
H4	1.0930	2.2485	1.7525		1.7942	3.2957	2.6777
H5	1.0930	2.2485	1.7525	1.7942		2.6777	3.2957
H6	2.4010	1.2000	2.8324	3.2957	2.6777		2.0574
H7	2.4010	1.2000	2.8324	2.6777	3.2957	2.0574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.931	C1	B2	H7	120.931
B2	C1	H3	103.363	B2	C1	H4	115.310
B2	C1	H5	115.310	H3	C1	H4	105.659
H3	C1	H5	105.659	H4	C1	H5	110.317
H6	B2	H7	118.028

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-0.471
2	B	0.014
3	H	0.166
4	H	0.151
5	H	0.151
6	H	-0.006
7	H	-0.006

	x	y	z	Total
	0.121	-0.745	0.000	0.755
CHELPG
AIM
ESP

	x	y	z
x	2.986	-0.016	0.000
y	-0.016	4.302	0.000
z	0.000	0.000	3.752

<r²>	29.022
(<r²>)^1/2	5.387

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)