National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

II.A.3. (XII.A.1.)

Listing of experimental geometry data for C2H2N2S (1,3,4-Thiadiazole)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.29712 0.18577 0.11424
Rotational Constants from 1970Chr/Str:2057-2075
Calculated rotational constants for C2H2N2S (1,3,4-Thiadiazole).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCS 1.720 1 2 1989Sti/Cem:29-40
rCN 1.303 2 4 1989Sti/Cem:29-40
rNN 1.371 4 5 1989Sti/Cem:29-40
rHC 1.077 2 6 1989Sti/Cem:29-40
aCSC 86.38 2 1 3 1989Sti/Cem:29-40
aNCS 114.64 1 2 4 1989Sti/Cem:29-40
aCNN 112.17 2 4 5 1989Sti/Cem:29-40
aHCS 122.49 1 2 6 1989Sti/Cem:29-40
picture of 1,3,4-Thiadiazole

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-S 2
H-C 2
C=N 2
N-N 1

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 1.1729
C2 0.0000 1.1772 -0.0811
C3 0.0000 -1.1772 -0.0811
N4 0.0000 0.6855 -1.2879
N5 0.0000 -0.6855 -1.2879
H6 0.0000 2.2356 0.1188
H7 0.0000 -2.2356 0.1188

Atom - Atom Distances (Å)

  S1 C2 C3 N4 N5 H6 H7
S11.72001.72002.55452.55452.47162.4716
C21.72002.35441.30312.21941.07713.4186
C31.72002.35442.21941.30313.41861.0771
N42.55451.30312.21941.37092.09333.2421
N52.55452.21941.30311.37093.24212.0933
H62.47161.07713.41862.09333.24214.4711
H72.47163.41861.07713.24212.09334.4711

Calculated geometries for C2H2N2S (1,3,4-Thiadiazole).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1970Chr/Str:2057-2075 DH Christensen, T Stroyer-Hansen "Infrared and Raman spectra of 1,3,4=thia~ole and some of its isotopic species. Vibrational assignment" Spectrochimica Acta 26A, 2057-2075, 1970 10.1016/0584-8539(70)80145-3
1989Sti/Cem:29-40 OL Stiefvater, A Cemeg, CPG Cymru "The Triply Determined Substitution Structure of 1,3,4-Thiadiazole by DRM Microwave Spectroscopy" Z. Naturforsch. 44a, 29-40 (1989) 10.1515/zna-1989-0108

Got a better number? Please email us at cccbdb@nist.gov

Browse
PreviousNext