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	hartrees
Energy at 0K	-65.460372
Energy at 298.15K	-65.464237
HF Energy	-65.460372
Nuclear repulsion energy	31.504642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3006	2979	9.31
2	A'	2898	2872	4.37
3	A'	2540	2517	85.72
4	A'	1489	1476	4.62
5	A'	1337	1325	72.01
6	A'	1220	1208	29.57
7	A'	1065	1055	70.78
8	A'	964	955	13.14
9	A'	597	591	1.62
10	A"	3058	3030	12.75
11	A"	2618	2594	121.56
12	A"	1454	1441	6.30
13	A"	1052	1043	24.42
14	A"	680	673	0.00
15	A"	112	111	4.15

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	-0.688	0.000
B2	-0.017	0.879	0.000
H3	1.062	-0.986	0.000
H4	-0.453	-1.145	0.906
H5	-0.453	-1.145	-0.906
H6	0.013	1.502	-1.036
H7	0.013	1.502	1.036

	C1	B2	H3	H4	H5	H6	H7
C1		1.5666	1.1191	1.1049	1.1049	2.4230	2.4230
B2	1.5666		2.1542	2.2602	2.2602	1.2098	1.2098
H3	1.1191	2.1542		1.7728	1.7728	2.8922	2.8922
H4	1.1049	2.2602	1.7728		1.8120	3.3165	2.6914
H5	1.1049	2.2602	1.7728	1.8120		2.6914	3.3165
H6	2.4230	1.2098	2.8922	3.3165	2.6914		2.0728
H7	2.4230	1.2098	2.8922	2.6914	3.3165	2.0728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	121.014	C1	B2	H7	121.014
B2	C1	H3	105.447	B2	C1	H4	114.454
B2	C1	H5	114.454	H3	C1	H4	105.711
H3	C1	H5	105.711	H4	C1	H5	110.165
H6	B2	H7	117.893

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBEPBEultrafine/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	-0.851
2	B	0.152
3	H	0.225
4	H	0.214
5	H	0.214
6	H	0.023
7	H	0.023

	x	y	z	Total
	0.182	-0.827	0.000	0.847
CHELPG
AIM
ESP

	x	y	z
x	2.728	-0.047	0.000
y	-0.047	4.131	0.000
z	0.000	0.000	3.493

<r²>	29.601
(<r²>)^1/2	5.441

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)