|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H7NO (Methacrylamide)
1A C1
1910171554
InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6) INChIKey=FQPSGWSUVKBHSU-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.6669 |
0.7396 |
0.2742 |
|
1.7332 |
0.5761 |
0.2549 |
| H2 |
-2.6306 |
0.4481 |
0.3193 |
|
2.6637 |
0.1917 |
0.3020 |
| H3 |
-1.3967 |
1.5755 |
0.7641 |
|
1.5494 |
1.4433 |
0.7303 |
| C4 |
1.6656 |
-0.9057 |
0.2707 |
|
-1.7454 |
-0.7317 |
0.2930 |
| H5 |
1.4817 |
-1.3501 |
1.2581 |
|
-1.6012 |
-1.1743 |
1.2877 |
| H6 |
1.5283 |
-1.7097 |
-0.4626 |
|
-1.6920 |
-1.5584 |
-0.4259 |
| H7 |
2.6983 |
-0.5443 |
0.2294 |
|
-2.7377 |
-0.2708 |
0.2485 |
| C8 |
1.0641 |
1.4592 |
-0.2808 |
|
-0.9163 |
1.5519 |
-0.3039 |
| H9 |
0.3408 |
2.2308 |
-0.5401 |
|
-0.1217 |
2.2435 |
-0.5798 |
| H10 |
2.1149 |
1.7467 |
-0.2962 |
|
-1.9336 |
1.9415 |
-0.3210 |
| C11 |
-0.7452 |
-0.2164 |
-0.0406 |
|
0.7200 |
-0.2896 |
-0.0392 |
| O12 |
-1.0696 |
-1.3510 |
-0.3580 |
|
0.9291 |
-1.4562 |
-0.3368 |
| C13 |
0.6969 |
0.2018 |
-0.0039 |
|
-0.6736 |
0.2696 |
-0.0052 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
O12 |
C13 |
| N1 |
|
1.0079 |
1.0059 |
3.7165 |
3.9049 |
4.0928 |
4.5503 |
2.8782 |
2.6301 |
3.9549 |
1.3647 |
2.2643 |
2.4401 |
| H2 |
1.0079 |
| 1.7296 |
4.5048 |
4.5855 |
4.7502 |
5.4213 |
3.8773 |
3.5701 |
4.9583 |
2.0312 |
2.4763 |
3.3522 |
| H3 |
1.0059 |
1.7296 |
| 3.9721 |
4.1338 |
4.5665 |
4.6421 |
2.6760 |
2.2691 |
3.6721 |
2.0695 |
3.1513 |
2.6191 |
| C4 |
3.7165 |
4.5048 |
3.9721 |
|
1.0983 |
1.0968 |
1.0949 |
2.5017 |
3.5000 |
2.7493 |
2.5267 |
2.8416 |
1.4968 |
| H5 |
3.9049 |
4.5855 |
4.1338 |
1.0983 |
| 1.7585 |
1.7854 |
3.2302 |
4.1663 |
3.5223 |
2.8162 |
3.0201 |
2.1487 |
| H6 |
4.0928 |
4.7502 |
4.5665 |
1.0968 |
1.7585 |
| 1.7905 |
3.2078 |
4.1163 |
3.5098 |
2.7526 |
2.6246 |
2.1344 |
| H7 |
4.5503 |
5.4213 |
4.6421 |
1.0949 |
1.7854 |
1.7905 |
| 2.6353 |
3.7217 |
2.4219 |
3.4696 |
3.8978 |
2.1487 |
| C8 |
2.8782 |
3.8773 |
2.6760 |
2.5017 |
3.2302 |
3.2078 |
2.6353 |
|
1.0890 |
1.0895 |
2.4777 |
3.5293 |
1.3388 |
| H9 |
2.6301 |
3.5701 |
2.2691 |
3.5000 |
4.1663 |
4.1163 |
3.7217 |
1.0890 |
| 1.8551 |
2.7235 |
3.8538 |
2.1286 |
| H10 |
3.9549 |
4.9583 |
3.6721 |
2.7493 |
3.5223 |
3.5098 |
2.4219 |
1.0895 |
1.8551 |
| 3.4784 |
4.4430 |
2.1173 |
| C11 |
1.3647 |
2.0312 |
2.0695 |
2.5267 |
2.8162 |
2.7526 |
3.4696 |
2.4777 |
2.7235 |
3.4784 |
|
1.2220 |
1.5020 |
| O12 |
2.2643 |
2.4763 |
3.1513 |
2.8416 |
3.0201 |
2.6246 |
3.8978 |
3.5293 |
3.8538 |
4.4430 |
1.2220 |
| 2.3785 |
| C13 |
2.4401 |
3.3522 |
2.6191 |
1.4968 |
2.1487 |
2.1344 |
2.1487 |
1.3388 |
2.1286 |
2.1173 |
1.5020 |
2.3785 |
|
Maximum atom distance is 5.4213Å
between atoms H2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
C3 |
118.387 |
|
O5 |
C4 |
N6 |
106.467 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
H11 |
H12 |
122.075 |
|
C1 |
H11 |
H13 |
116.598 |
|
C2 |
C1 |
H11 |
116.968 |
|
C3 |
C1 |
H11 |
120.871 |
|
C4 |
H13 |
H8 |
123.730 |
|
C4 |
H13 |
H11 |
114.827 |
|
O5 |
C4 |
H7 |
108.990 |
|
O5 |
C4 |
H13 |
110.852 |
|
N6 |
C4 |
H7 |
109.560 |
|
N6 |
C4 |
H13 |
109.799 |
|
H7 |
C4 |
H13 |
111.058 |
|
H8 |
H13 |
H11 |
121.319 |
|
H9 |
H8 |
H10 |
116.760 |
|
H9 |
H8 |
H13 |
122.173 |
|
H10 |
H8 |
H13 |
121.021 |
|
H12 |
H11 |
H13 |
121.317 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.