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	hartrees
Energy at 0K	-65.482295
Energy at 298.15K	-65.486207
HF Energy	-65.482295
Nuclear repulsion energy	31.669108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	2971	8.82
2	A'	2991	2871	3.50
3	A'	2600	2495	89.17
4	A'	1531	1470	5.73
5	A'	1387	1331	77.92
6	A'	1257	1206	34.19
7	A'	1096	1052	84.10
8	A'	985	945	13.55
9	A'	629	604	0.71
10	A"	3147	3020	11.03
11	A"	2678	2570	130.21
12	A"	1500	1440	7.52
13	A"	1086	1042	27.04
14	A"	700	672	0.01
15	A"	113	108	3.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	-0.686	0.000
B2	-0.015	0.877	0.000
H3	1.052	-0.989	0.000
H4	-0.456	-1.135	0.898
H5	-0.456	-1.135	-0.898
H6	0.013	1.496	-1.030
H7	0.013	1.496	1.030

	C1	B2	H3	H4	H5	H6	H7
C1		1.5625	1.1095	1.0966	1.0966	2.4129	2.4129
B2	1.5625		2.1491	2.2465	2.2465	1.2021	1.2021
H3	1.1095	2.1491		1.7615	1.7615	2.8834	2.8834
H4	1.0966	2.2465	1.7615		1.7965	3.2952	2.6754
H5	1.0966	2.2465	1.7615	1.7965		2.6754	3.2952
H6	2.4129	1.2021	2.8834	3.2952	2.6754		2.0597
H7	2.4129	1.2021	2.8834	2.6754	3.2952	2.0597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.016	C1	B2	H7	121.016
B2	C1	H3	105.836	B2	C1	H4	114.158
B2	C1	H5	114.158	H3	C1	H4	105.964
H3	C1	H5	105.964	H4	C1	H5	109.989
H6	B2	H7	117.897

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBE1PBE/3-21G*

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	-0.919
2	B	0.219
3	H	0.234
4	H	0.225
5	H	0.225
6	H	0.008
7	H	0.008

	x	y	z	Total
	0.160	-0.731	0.000	0.749
CHELPG
AIM
ESP

	x	y	z
x	2.650	-0.037	0.000
y	-0.037	3.937	0.000
z	0.000	0.000	3.436

<r²>	29.431
(<r²>)^1/2	5.425

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)