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

Listing of experimental geometry data for C3H4N2 (1H-Pyrazole)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C3H4N2 (1H-Pyrazole).

Point Group Cs

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
rNN 1.351 7 9 1976Hellwege(II/7)
rCN 1.332 6 7 1976Hellwege(II/7)
rCC 1.417 4 6 1976Hellwege(II/7)
rCC 1.374 2 4 1976Hellwege(II/7)
rCN 1.360 2 9 1976Hellwege(II/7)
rNH 1.002 8 9 1976Hellwege(II/7)
rCH 1.083 5 6 1976Hellwege(II/7) C with =N
rCH 1.080 3 4 1976Hellwege(II/7) with =C, no N
rCH 1.082 1 2 1976Hellwege(II/7) with =C and N
aCNN 104.1 2 9 7 1976Hellwege(II/7)
aCCN 112 4 6 7 1976Hellwege(II/7)
aCCC 104.5 2 4 6 1976Hellwege(II/7)
aCCN 106.4 4 2 9 1976Hellwege(II/7)
aCNN 113 2 9 7 1976Hellwege(II/7)
aHCN 119.3 5 6 7 1976Hellwege(II/7)
aHCC 127.9 3 4 6 1976Hellwege(II/7)
aHCN 121.4 1 2 9 1976Hellwege(II/7)
aHNN 118.4 7 9 8 1976Hellwege(II/7)
picture of 1H-Pyrazole

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 3
H-N 1
C-C 1
C=C 1
C-N 1
C=N 1
N-N 1

Atom x (Å) y (Å) z (Å)
H1 2.1058 0.7427 0.0000
C2 1.1145 0.3089 0.0000
H3 1.2784 -1.8907 0.0000
C4 0.6770 -0.9936 0.0000
H5 -1.4718 -1.6882 0.0000
C6 -0.7364 -0.8931 0.0000
N7 -1.1466 0.3741 0.0000
H8 -0.2175 2.0664 0.0000
N9 0.0000 1.0883 0.0000

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 N7 H8 N9
H11.08202.76032.24854.32523.27933.27312.67392.1339
C21.08202.20571.37403.26762.20702.26202.20521.3600
H32.76032.20571.08002.75762.24823.31814.23043.2417
C42.24851.37401.08002.25831.41702.27953.18812.1892
H54.32523.26762.75762.25831.08302.08783.95863.1424
C63.27932.20702.24821.41701.08301.33203.00472.1138
N73.27312.26203.31812.27952.08781.33201.93051.3508
H82.67392.20524.23043.18813.95863.00471.93051.0020
N92.13391.36003.24172.18923.14242.11381.35081.0020

Calculated geometries for C3H4N2 (1H-Pyrazole).


References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  

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