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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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.
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.