CCCBDB listing of experimental data page 2

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Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	2975		1993Man/Blu:9412-9419
2	A'	2875
3	A'	1440
4	A'	1440
5	A'	906
6	A'	675
7	A"	2986
8	A"	1459
9	A"	968
10	A"	336
11	A"
12	E'	2986
13	E'	2921
14	E'	1459
15	E'	1459
16	E'	1309
17	E'	1149
18	E'	320
19	E"	2975
20	E"	1440
21	E"	855
22	E"

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rBC	1.578	0.001	1	2			1993Man/Blu:9412-9419
rHC	1.114	0.015	2	5			1993Man/Blu:9412-9419	average of C-H bond lengths
aCBC	120		2	1	3		1993Man/Blu:9412-9419
aHCB	112.5		1	2	5		1993Man/Blu:9412-9419	average

Bond Type	Count
B-C	3
H-C	9

Atom 1	Atom 2
B1	C2
B1	C3
B1	C4
C2	H5
C2	H6
C2	H7
C3	H8
C3	H9
C3	H10
C4	H11
C4	H12
C4	H13

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A	C₃	True							C_3h	0	1

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1993Man/Blu:9412-9419	C Manzanares, VM Blunt, JPeng "Vibrational ab initio calculations and spectra of C–H bonds of trimethylboron" J. Chem. Phys. 99, 9412 (1993)	10.1063/1.465475
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for B(CH3)3 (trimethylborane)

Experimental data for B(CH₃)₃ (trimethylborane)