CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-35.65	0.66	kJ mol^-1	webbook
Hfg(0K)		0.66	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Barrier to Internal Rotation	18.9		kJ mol^-1	1993Dur/Tan:851	v1=153+-9, V2=-619+-8, V3=1000+-2, V4=-100+-2 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	A	3018		1993Dur/Tan:851
2	A	2985		1993Dur/Tan:851
3	A	2958		1993Dur/Tan:851
4	A	2945		1993Dur/Tan:851
5	A	2922		1993Dur/Tan:851
6	A	2245		1993Dur/Tan:851
7	A	1472		1993Dur/Tan:851
8	A	1452		1993Dur/Tan:851
9	A	1439		1993Dur/Tan:851
10	A	1431		1993Dur/Tan:851
11	A	1368		1993Dur/Tan:851
12	A	1287		1993Dur/Tan:851
13	A	1199		1993Dur/Tan:851
14	A	1161		1993Dur/Tan:851
15	A	1127		1993Dur/Tan:851
16	A	1016		1993Dur/Tan:851
17	A	925		1993Dur/Tan:851
18	A	890		1993Dur/Tan:851
19	A	586		1993Dur/Tan:851
20	A	404		1993Dur/Tan:851
21	A	347		1993Dur/Tan:851
22	A	243		1993Dur/Tan:851
23	A	170		1993Dur/Tan:851
24	A	113		1993Dur/Tan:851

Bond Type	Count
H-C	5
C-C	1
C#N	1
C-O	2

Atom 1	Atom 2
C1	O2
C1	H6
C1	H7
C1	H8
O2	C3
C3	C4
C3	H9
C3	H10
C4	N5

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^'	C_s	True	2.400	1.370	1.110	2.980	1974Kew:509	moments are a,b,c not x,y,z	C_s	2	3
1	2	¹A	C₁	False							C₁	3	5

	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
1974Kew:509	R Kewley "Microwave Spectrum of Methoxyacetonitrile" Can. J. Chem. 52, 509, 1974	10.1139/v74-080
1993Dur/Tan:851	Durig, Tang, and Phan. Raman and Infrared Spectra, Conformational Stability, Barriers to Internal Rotation, Ab Initio Calculations and Vibrational Assignment of Cyanomethyl Methyl Ether. J. Raman. Spec. Vol. 24. pgs. 851-865.	10.1002/jrs.1250241206
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3OCH2CN (Methoxyacetonitrile)

Experimental data for CH₃OCH₂CN (Methoxyacetonitrile)