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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for H2CSe (Selenoformaldehyde)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
9.69038 0.41383 0.39615
Rotational Constants from 1995Joo/Clo:7351-7358
Calculated rotational constants for H2CSe (Selenoformaldehyde).

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
rCSe 1.753 1 2 1986Bro/God:292-297 rs
rHC 1.090 1 3 1986Bro/God:292-297 rs
aHCH 117.93 3 1 4 1986Bro/God:292-297
aHCSe 121.04 2 1 3 1986Bro/God:292-297 by symmetry
picture of Selenoformaldehyde

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -1.3924
Se2 0.0000 0.0000 0.3607
H3 0.0000 0.9343 -1.9546
H4 0.0000 -0.9343 -1.9546

Atom - Atom Distances (Å)

  C1 Se2 H3 H4
C11.75311.09041.0904
Se21.75312.49672.4967
H31.09042.49671.8686
H41.09042.49671.8686

Calculated geometries for H2CSe (Selenoformaldehyde).
References
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squib reference DOI
1986Bro/God:292-297 RD Brown, PD Godfrey, D McNaughton "The Structure of H2CSe from Microwave Spectroscopy" J. Mol. Spec.120,292-297 (1986) 10.1016/0022-2852(86)90005-6
1995Joo/Clo:7351-7358 D-L Joo, DJ Clouthier, RH Judge, DC Moule "Very large zero field splittings in the triplet state of an asymmetric top: Rotational analysis and Zeeman effects in the 820 nm a~ 3A2– X~ 1A1 band system of selenoformaldehyde" J. Chem. Phys. 102, 7351 (1995) 10.1063/1.469047

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