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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
MP2/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.1788 |
0.0085 |
0.0102 |
|
-0.3486 |
2.1508 |
0.0102 |
| C2 |
-1.4023 |
-0.7859 |
0.0698 |
|
-0.5455 |
-1.5121 |
0.0698 |
| C3 |
-1.4497 |
0.7666 |
-0.0518 |
|
0.9938 |
-1.3045 |
-0.0518 |
| N4 |
-0.0298 |
1.2046 |
0.0440 |
|
1.1932 |
0.1679 |
0.0440 |
| O5 |
0.0196 |
-1.1057 |
-0.0735 |
|
-1.0940 |
-0.1618 |
-0.0735 |
| C6 |
0.6713 |
0.1148 |
0.0020 |
|
0.0032 |
0.6810 |
0.0020 |
| H7 |
-1.7263 |
-1.1465 |
1.0612 |
|
-0.8482 |
-1.8908 |
1.0612 |
| H8 |
-1.9479 |
-1.3185 |
-0.7243 |
|
-0.9815 |
-2.1376 |
-0.7243 |
| H9 |
-2.0404 |
1.2327 |
0.7542 |
|
1.5503 |
-1.8108 |
0.7542 |
| H10 |
-1.8563 |
1.0984 |
-1.0238 |
|
1.3877 |
-1.6513 |
-1.0238 |
| H11 |
2.5051 |
-0.5843 |
0.8816 |
|
-0.9869 |
2.3755 |
0.8816 |
| H12 |
2.5159 |
-0.5098 |
-0.9037 |
|
-0.9151 |
2.3984 |
-0.9037 |
| H13 |
2.6131 |
1.0181 |
0.0537 |
|
0.5762 |
2.7446 |
0.0537 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
O5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.6687 |
3.7074 |
2.5119 |
2.4312 |
1.5113 |
4.2058 |
4.3967 |
4.4557 |
4.3057 |
1.1033 |
1.1034 |
1.0999 |
| C2 |
3.6687 |
|
1.5580 |
2.4179 |
1.4645 |
2.2618 |
1.1036 |
1.1009 |
2.2248 |
2.2254 |
3.9959 |
4.0468 |
4.4021 |
| C3 |
3.7074 |
1.5580 |
|
1.4890 |
2.3801 |
2.2196 |
2.2306 |
2.2468 |
1.1025 |
1.1047 |
4.2821 |
4.2522 |
4.0720 |
| N4 |
2.5119 |
2.4179 |
1.4890 |
| 2.3138 |
1.2965 |
3.0725 |
3.2612 |
2.1325 |
2.1184 |
3.2136 |
3.2121 |
2.6495 |
| O5 |
2.4312 |
1.4645 |
2.3801 |
2.3138 |
|
1.3856 |
2.0827 |
2.0833 |
3.2244 |
3.0463 |
2.7132 |
2.6974 |
3.3546 |
| C6 |
1.5113 |
2.2618 |
2.2196 |
1.2965 |
1.3856 |
| 2.9088 |
3.0728 |
3.0280 |
2.8998 |
2.1506 |
2.1478 |
2.1423 |
| H7 |
4.2058 |
1.1036 |
2.2306 |
3.0725 |
2.0827 |
2.9088 |
| 1.8075 |
2.4194 |
3.0666 |
4.2723 |
4.7183 |
4.9529 |
| H8 |
4.3967 |
1.1009 |
2.2468 |
3.2612 |
2.0833 |
3.0728 |
1.8075 |
| 2.9501 |
2.4371 |
4.7903 |
4.5401 |
5.1835 |
| H9 |
4.4557 |
2.2248 |
1.1025 |
2.1325 |
3.2244 |
3.0280 |
2.4194 |
2.9501 |
| 1.7925 |
4.8968 |
5.1521 |
4.7108 |
| H10 |
4.3057 |
2.2254 |
1.1047 |
2.1184 |
3.0463 |
2.8998 |
3.0666 |
2.4371 |
1.7925 |
| 5.0482 |
4.6601 |
4.5982 |
| H11 |
1.1033 |
3.9959 |
4.2821 |
3.2136 |
2.7132 |
2.1506 |
4.2723 |
4.7903 |
4.8968 |
5.0482 |
| 1.7869 |
1.8069 |
| H12 |
1.1034 |
4.0468 |
4.2522 |
3.2121 |
2.6974 |
2.1478 |
4.7183 |
4.5401 |
5.1521 |
4.6601 |
1.7869 |
| 1.8057 |
| H13 |
1.0999 |
4.4021 |
4.0720 |
2.6495 |
3.3546 |
2.1423 |
4.9529 |
5.1835 |
4.7108 |
4.5982 |
1.8069 |
1.8057 |
|
Maximum atom distance is 5.1835Å
between atoms H8 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
N4 |
126.752 |
|
C1 |
C6 |
O5 |
114.049 |
|
C2 |
C3 |
N4 |
105.014 |
|
C2 |
O5 |
C6 |
105.008 |
|
C3 |
C2 |
O5 |
103.860 |
|
C3 |
N4 |
C6 |
105.449 |
|
N4 |
C6 |
O5 |
119.195 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H9 |
112.363 |
|
C2 |
C3 |
H10 |
112.280 |
|
C3 |
C2 |
H7 |
112.756 |
|
C3 |
C2 |
H8 |
114.252 |
|
N4 |
C3 |
H9 |
109.847 |
|
N4 |
C3 |
H10 |
108.618 |
|
O5 |
C2 |
H7 |
107.551 |
|
O5 |
C2 |
H8 |
107.756 |
|
C6 |
C1 |
H11 |
109.699 |
|
C6 |
C1 |
H12 |
109.465 |
|
C6 |
C1 |
H13 |
109.241 |
|
H7 |
C2 |
H8 |
110.146 |
|
H9 |
C3 |
H10 |
108.609 |
|
H11 |
C1 |
H12 |
108.148 |
|
H11 |
C1 |
H13 |
110.195 |
|
H12 |
C1 |
H13 |
110.077 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.