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	hartrees
Energy at 0K	-65.974756
Energy at 298.15K	-65.978698
HF Energy	-65.974756
Nuclear repulsion energy	31.879314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	2956	13.54
2	A'	2958	2860	5.58
3	A'	2573	2488	109.42
4	A'	1478	1429	2.08
5	A'	1329	1285	65.99
6	A'	1256	1214	21.01
7	A'	1090	1054	61.49
8	A'	971	939	13.38
9	A'	565	546	0.52
10	A"	3105	3001	18.05
11	A"	2638	2550	152.97
12	A"	1431	1383	4.00
13	A"	1067	1031	19.04
14	A"	688	665	1.03
15	A"	157	152	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	-0.681	0.000
B2	-0.018	0.871	0.000
H3	1.052	-0.952	0.000
H4	-0.439	-1.143	0.894
H5	-0.439	-1.143	-0.894
H6	0.013	1.485	-1.023
H7	0.013	1.485	1.023

	C1	B2	H3	H4	H5	H6	H7
C1		1.5519	1.1036	1.0904	1.0904	2.3954	2.3954
B2	1.5519		2.1133	2.2428	2.2428	1.1932	1.1932
H3	1.1036	2.1133		1.7483	1.7483	2.8392	2.8392
H4	1.0904	2.2428	1.7483		1.7877	3.2835	2.6693
H5	1.0904	2.2428	1.7483	1.7877		2.6693	3.2835
H6	2.3954	1.1932	2.8392	3.2835	2.6693		2.0452
H7	2.3954	1.1932	2.8392	2.6693	3.2835	2.0452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.970	C1	B2	H7	120.970
B2	C1	H3	104.192	B2	C1	H4	115.051
B2	C1	H5	115.051	H3	C1	H4	105.667
H3	C1	H5	105.667	H4	C1	H5	110.123
H6	B2	H7	117.970

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: B3LYPultrafine/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	-0.339
2	B	-0.010
3	H	0.096
4	H	0.105
5	H	0.105
6	H	0.021
7	H	0.021

	x	y	z	Total
	0.093	-0.679	0.000	0.685
CHELPG
AIM
ESP

	x	y	z
x	3.465	-0.031	0.000
y	-0.031	4.829	0.000
z	0.000	0.000	4.201

<r²>	29.312
(<r²>)^1/2	5.414

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)