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	hartrees
Energy at 0K	-65.850335
Energy at 298.15K	-65.854255
HF Energy	-65.850335
Nuclear repulsion energy	31.783307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2973	13.05
2	A'	3007	2873	2.61
3	A'	2586	2470	118.25
4	A'	1477	1411	4.80
5	A'	1332	1272	86.17
6	A'	1244	1188	17.16
7	A'	1081	1032	67.39
8	A'	980	936	11.42
9	A'	549	525	0.50
10	A"	3166	3024	13.02
11	A"	2657	2538	169.29
12	A"	1432	1368	6.79
13	A"	1058	1011	20.54
14	A"	680	649	0.72
15	A"	161	153	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.683	0.000
B2	-0.019	0.872	0.000
H3	1.055	-0.948	0.000
H4	-0.439	-1.146	0.898
H5	-0.439	-1.146	-0.898
H6	0.015	1.489	-1.029
H7	0.015	1.489	1.029

	C1	B2	H3	H4	H5	H6	H7
C1		1.5548	1.1061	1.0939	1.0939	2.4042	2.4042
B2	1.5548		2.1128	2.2480	2.2480	1.2009	1.2009
H3	1.1061	2.1128		1.7543	1.7543	2.8427	2.8427
H4	1.0939	2.2480	1.7543		1.7955	3.2962	2.6774
H5	1.0939	2.2480	1.7543	1.7955		2.6774	3.2962
H6	2.4042	1.2009	2.8427	3.2962	2.6774		2.0588
H7	2.4042	1.2009	2.8427	2.6774	3.2962	2.0588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.950	C1	B2	H7	120.950
B2	C1	H3	103.843	B2	C1	H4	115.033
B2	C1	H5	115.033	H3	C1	H4	105.762
H3	C1	H5	105.762	H4	C1	H5	110.299
H6	B2	H7	117.997

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: PBE1PBE/6-31+G**

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	-0.667
2	B	0.157
3	H	0.182
4	H	0.184
5	H	0.184
6	H	-0.020
7	H	-0.020

	x	y	z	Total
	0.126	-0.691	0.000	0.702
CHELPG
AIM
ESP

	x	y	z
x	3.024	-0.025	0.000
y	-0.025	4.679	0.000
z	0.000	0.000	4.059

<r²>	29.357
(<r²>)^1/2	5.418

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)