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Geometry for C4H7NO (Oxazole, 4,5-dihydro-2-methyl-) 1A' C1

1910171554
InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3 INChIKey=GUXJXWKCUUWCLX-UHFFFAOYSA-N

HF/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3416 2.1176 0.0000   2.0427 0.6543 0.0000
C2 0.5411 -1.4897 0.0000   -1.5538 0.3123 0.0000
C3 -0.9865 -1.2776 0.0000   -1.1158 -1.1664 0.0000
N4 -1.1446 0.1716 0.0000   0.3408 -1.1061 0.0000
O5 1.0554 -0.1639 0.0000   -0.3199 1.0190 0.0000
C6 0.0000 0.6680 0.0000   0.6605 0.0999 0.0000
H7 0.9068 -2.0003 0.8813   -2.1134 0.5976 0.8813
H8 0.9068 -2.0003 -0.8813   -2.1134 0.5976 -0.8813
H9 -1.4646 -1.7042 0.8749   -1.4661 -1.7029 0.8749
H10 -1.4646 -1.7042 -0.8749   -1.4661 -1.7029 -0.8749
H11 0.9361 2.3520 0.8766   2.1856 1.2772 0.8766
H12 0.9361 2.3520 -0.8766   2.1856 1.2772 -0.8766
H13 -0.5641 2.7058 0.0000   2.7597 -0.1533 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.6128 3.6457 2.4486 2.3906 1.4892 4.2489 4.2489 4.3166 4.3166 1.0849 1.0849 1.0799
C2 3.6128 1.5423 2.3668 1.4220 2.2245 1.0822 1.0822 2.1987 2.1987 3.9602 3.9602 4.3386
C3 3.6457 1.5423 1.4578 2.3259 2.1814 2.2099 2.2099 1.0844 1.0844 4.1999 4.1999 4.0057
N4 2.4486 2.3668 1.4578 2.2254 1.2476 3.1148 3.1148 2.0943 2.0943 3.1388 3.1388 2.5999
O5 2.3906 1.4220 2.3259 2.2254 1.3439 2.0423 2.0423 3.0803 3.0803 2.6669 2.6669 3.2952
C6 1.4892 2.2245 2.1814 1.2476 1.3439 2.9528 2.9528 2.9219 2.9219 2.1167 2.1167 2.1144
H7 4.2489 1.0822 2.2099 3.1148 2.0423 2.9528 1.7625 2.3898 2.9657 4.3524 4.6940 5.0087
H8 4.2489 1.0822 2.2099 3.1148 2.0423 2.9528 1.7625 2.9657 2.3898 4.6940 4.3524 5.0087
H9 4.3166 2.1987 1.0844 2.0943 3.0803 2.9219 2.3898 2.9657 1.7498 4.7134 5.0283 4.5852
H10 4.3166 2.1987 1.0844 2.0943 3.0803 2.9219 2.9657 2.3898 1.7498 5.0283 4.7134 4.5852
H11 1.0849 3.9602 4.1999 3.1388 2.6669 2.1167 4.3524 4.6940 4.7134 5.0283 1.7532 1.7732
H12 1.0849 3.9602 4.1999 3.1388 2.6669 2.1167 4.6940 4.3524 5.0283 4.7134 1.7532 1.7732
H13 1.0799 4.3386 4.0057 2.5999 3.2952 2.1144 5.0087 5.0087 4.5852 4.5852 1.7732 1.7732
Maximum atom distance is 5.0283Å between atoms H9 and H12.
picture of Oxazole, 4,5-dihydro-2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 N4 126.706 C1 C6 O5 114.990
C2 C3 N4 104.130 C2 O5 C6 107.048
C3 C2 O5 103.297 C3 N4 C6 107.221
N4 C6 O5 118.304
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.494 C2 C3 H10 112.494
C3 C2 H7 113.552 C3 C2 H8 113.552
N4 C3 H9 110.074 N4 C3 H10 110.074
O5 C2 H7 108.524 O5 C2 H8 108.524
C6 C1 H11 109.636 C6 C1 H12 109.636
C6 C1 H13 109.745 H7 C2 H8 109.049
H9 C3 H10 107.567 H11 C1 H12 107.810
H11 C1 H13 109.993 H12 C1 H13 109.993

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.