CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-29.10	4.00	kJ mol^-1	1998Rap/Ape
Hfg(0K)		4.00	kJ mol^-1	1998Rap/Ape
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Barrier to Internal Rotation	7.1		kJ mol^-1	1996Moa/Ozi:54	V3=591.41, V6=2.9197, V9=0.2658 cm^-1

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	A₁	2898		Shim
2	A₁	2166		Shim
3	A₁	1260		Shim
4	A₁	940		Shim
5	A₁	700		Shim
6	A₂	187		Shim
7	E	2982		Shim
8	E	2169		Shim
9	E	1403		Shim
10	E	980		Shim
11	E	868		Shim
12	E	540		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSiC	1.869		1	2			1998Kuc
rCH	1.096		1	3			1998Kuc
rSiH	1.483		2	6			1998Kuc
aHCSi	110.88		2	1	3		1998Kuc
aHSiC	110.5		1	2	6		1998Kuc
aHCH	108		3	1	4		1998Kuc	From symmetry
aHSiH	108.42		6	2	7		1998Kuc	From symmetry

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	-1.2367
Si2	0.0000	0.0000	0.6319
H3	0.0000	-1.0237	-1.6272
H4	-0.8866	0.5119	-1.6272
H5	0.8866	0.5119	-1.6272
H6	0.0000	1.3893	1.1514
H7	-1.2031	-0.6946	1.1514
H8	1.2031	-0.6946	1.1514

	C1	Si2	H3	H4	H5	H6	H7	H8
C1		1.8686	1.0957	1.0957	1.0957	2.7627	2.7627	2.7627
Si2	1.8686		2.4803	2.4803	2.4803	1.4832	1.4832	1.4832
H3	1.0957	2.4803		1.7732	1.7732	3.6801	3.0457	3.0457
H4	1.0957	2.4803	1.7732		1.7732	3.0457	3.0457	3.6801
H5	1.0957	2.4803	1.7732	1.7732		3.0457	3.6801	3.0457
H6	2.7627	1.4832	3.6801	3.0457	3.0457		2.4063	2.4063
H7	2.7627	1.4832	3.0457	3.0457	3.6801	2.4063		2.4063
H8	2.7627	1.4832	3.0457	3.6801	3.0457	2.4063	2.4063

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Si2	H6	110.500	C1	Si2	H7	110.500
C1	Si2	H8	110.500	Si2	C1	H3	110.880
Si2	C1	H4	110.880	Si2	C1	H5	110.880
H3	C1	H4	108.026	H3	C1	H5	108.026
H4	C1	H5	108.027	H6	Si2	H7	108.423
H6	Si2	H8	108.423	H7	Si2	H8	108.423

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	¹A₁	C₃	True				0.735	NSRDS-NBS10	MW	C_3v	1	1

squib	reference	DOI
1996Moa/Ozi:54	N Moazzen-Ahmadi, I Ozier, GA McRae, EA Cohen,"Millimeter-Wave spectra of CH3SiH3 in the two interacting Torsional States nu12=0, nu6=3 and nu12=1,nu6=0, J. Mol. Spect. 175, 54-61, 1966	10.1006/jmsp.1996.0008
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
1998Rap/Ape	Z Rappoprt, Y Apeloig, "The chemistry of organic silicon compounds Volume 2 Part 1" Chapter 4, Wiley	10.1021/ja985767u
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-Si	1
H-C	3
H-Si	3

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Experimental data for CH3SiH3 (methyl silane)

Experimental data for CH₃SiH₃ (methyl silane)