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	hartrees
Energy at 0K	-65.980696
Energy at 298.15K	-65.984631
HF Energy	-65.980696
Nuclear repulsion energy	31.839187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3054	15.89
2	A'	2953	2953	5.55
3	A'	2574	2574	115.12
4	A'	1486	1486	1.76
5	A'	1333	1333	64.63
6	A'	1264	1264	22.65
7	A'	1090	1090	58.72
8	A'	970	970	14.54
9	A'	550	550	0.70
10	A"	3102	3102	20.65
11	A"	2640	2640	160.50
12	A"	1439	1439	3.67
13	A"	1071	1071	17.53
14	A"	680	680	1.22
15	A"	163	163	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	-0.682	0.000
B2	-0.019	0.872	0.000
H3	1.053	-0.948	0.000
H4	-0.437	-1.146	0.895
H5	-0.437	-1.146	-0.895
H6	0.014	1.486	-1.025
H7	0.014	1.486	1.025

	C1	B2	H3	H4	H5	H6	H7
C1		1.5543	1.1049	1.0913	1.0913	2.3979	2.3979
B2	1.5543		2.1131	2.2474	2.2474	1.1948	1.1948
H3	1.1049	2.1131		1.7495	1.7495	2.8382	2.8382
H4	1.0913	2.2474	1.7495		1.7894	3.2888	2.6736
H5	1.0913	2.2474	1.7495	1.7894		2.6736	3.2888
H6	2.3979	1.1948	2.8382	3.2888	2.6736		2.0498
H7	2.3979	1.1948	2.8382	2.6736	3.2888	2.0498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	B2	H6	120.883	C1	B2	H7	120.883
B2	C1	H3	103.953	B2	C1	H4	115.187
B2	C1	H5	115.187	H3	C1	H4	105.615
H3	C1	H5	105.615	H4	C1	H5	110.135
H6	B2	H7	118.135

All results from a given calculation for CH₃BH₂ (methylborane)

using model chemistry: TPSSh/aug-cc-pVQZ

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	-1.177
2	B	0.863
3	H	0.281
4	H	0.370
5	H	0.370
6	H	-0.353
7	H	-0.353

	x	y	z	Total
	0.086	-0.656	0.000	0.661
CHELPG
AIM
ESP

	x	y	z
x	3.802	-0.041	0.000
y	-0.041	5.113	0.000
z	0.000	0.000	4.396

<r²>	29.273
(<r²>)^1/2	5.410

All results from a given calculation for CH3BH2 (methylborane)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃BH₂ (methylborane)