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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 C3H7NO (Propanamide)
1A' C1
1910171554
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5) INChIKey=QLNJFJADRCOGBJ-UHFFFAOYSA-N
MP3=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9650 |
0.0322 |
-0.0058 |
|
-1.9639 |
0.0723 |
-0.0159 |
| C2 |
-0.6657 |
-0.7606 |
0.0089 |
|
-0.6811 |
-0.7467 |
0.0115 |
| C3 |
0.5580 |
0.1451 |
-0.0028 |
|
0.5608 |
0.1336 |
-0.0011 |
| O4 |
0.4863 |
1.3595 |
0.0068 |
|
0.5140 |
1.3493 |
-0.0014 |
| N5 |
1.7469 |
-0.5288 |
-0.0235 |
|
1.7358 |
-0.5645 |
-0.0106 |
| H6 |
-2.8228 |
-0.6465 |
0.0031 |
|
-2.8355 |
-0.5886 |
-0.0060 |
| H7 |
-2.0269 |
0.6890 |
0.8645 |
|
-2.0165 |
0.7371 |
0.8489 |
| H8 |
-2.0234 |
0.6597 |
-0.8976 |
|
-2.0051 |
0.6938 |
-0.9128 |
| H9 |
-0.6093 |
-1.4313 |
-0.8576 |
|
-0.6344 |
-1.4253 |
-0.8494 |
| H10 |
-0.6133 |
-1.4019 |
0.8982 |
|
-0.6463 |
-1.3819 |
0.9061 |
| H11 |
1.8030 |
-1.5327 |
0.0560 |
|
1.7709 |
-1.5688 |
0.0770 |
| H12 |
2.6103 |
-0.0112 |
0.0417 |
|
2.6093 |
-0.0642 |
0.0548 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5221 |
2.5255 |
2.7876 |
3.7541 |
1.0939 |
1.0921 |
1.0921 |
2.1691 |
2.1681 |
4.0805 |
4.5757 |
| C2 |
1.5221 |
|
1.5224 |
2.4129 |
2.4239 |
2.1602 |
2.1648 |
2.1639 |
1.0972 |
1.0977 |
2.5870 |
3.3608 |
| C3 |
2.5255 |
1.5224 |
|
1.2166 |
1.3668 |
3.4723 |
2.7802 |
2.7801 |
2.1397 |
2.1394 |
2.0901 |
2.0587 |
| O4 |
2.7876 |
2.4129 |
1.2166 |
| 2.2707 |
3.8697 |
2.7389 |
2.7579 |
3.1203 |
3.1031 |
3.1783 |
2.5282 |
| N5 |
3.7541 |
2.4239 |
1.3668 |
2.2707 |
| 4.5714 |
4.0636 |
4.0487 |
2.6575 |
2.6800 |
1.0087 |
1.0087 |
| H6 |
1.0939 |
2.1602 |
3.4723 |
3.8697 |
4.5714 |
| 1.7774 |
1.7767 |
2.5012 |
2.5008 |
4.7103 |
5.4703 |
| H7 |
1.0921 |
2.1648 |
2.7802 |
2.7389 |
4.0636 |
1.7774 |
| 1.7624 |
3.0774 |
2.5241 |
4.5009 |
4.7614 |
| H8 |
1.0921 |
2.1639 |
2.7801 |
2.7579 |
4.0487 |
1.7767 |
1.7624 |
| 2.5246 |
3.0763 |
4.5119 |
4.7753 |
| H9 |
2.1691 |
1.0972 |
2.1397 |
3.1203 |
2.6575 |
2.5012 |
3.0774 |
2.5246 |
| 1.7561 |
2.5815 |
3.6320 |
| H10 |
2.1681 |
1.0977 |
2.1394 |
3.1031 |
2.6800 |
2.5008 |
2.5241 |
3.0763 |
1.7561 |
| 2.5623 |
3.6138 |
| H11 |
4.0805 |
2.5870 |
2.0901 |
3.1783 |
1.0087 |
4.7103 |
4.5009 |
4.5119 |
2.5815 |
2.5623 |
| 1.7225 |
| H12 |
4.5757 |
3.3608 |
2.0587 |
2.5282 |
1.0087 |
5.4703 |
4.7614 |
4.7753 |
3.6320 |
3.6138 |
1.7225 |
|
Maximum atom distance is 5.4703Å
between atoms H6 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C5 |
O4 |
26.727 |
|
N3 |
C5 |
C8 |
17.911 |
|
O4 |
C5 |
C8 |
40.689 |
|
C5 |
C8 |
C12 |
9.127 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
33.947 |
|
H1 |
N3 |
C5 |
147.882 |
|
H2 |
N3 |
C5 |
113.954 |
|
C5 |
C8 |
H6 |
95.380 |
|
C5 |
C8 |
H7 |
77.928 |
|
H6 |
C8 |
H7 |
60.292 |
|
H6 |
C8 |
C12 |
103.510 |
|
H7 |
C8 |
C12 |
78.908 |
|
C8 |
C12 |
H9 |
31.357 |
|
C8 |
C12 |
H10 |
40.102 |
|
C8 |
C12 |
H11 |
70.789 |
|
H9 |
C12 |
H10 |
28.050 |
|
H9 |
C12 |
H11 |
40.642 |
|
H10 |
C12 |
H11 |
40.538 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.