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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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Geometry for C4H9NO (Butanamide)
1A C1
1910171554
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) INChIKey=DNSISZSEWVHGLH-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.7415 |
-0.1883 |
0.0382 |
|
2.7379 |
-0.2347 |
0.0416 |
| H2 |
-2.8898 |
-0.2884 |
1.1287 |
|
2.8839 |
-0.3281 |
1.1330 |
| H3 |
-3.5313 |
0.4798 |
-0.3458 |
|
3.5391 |
0.4166 |
-0.3474 |
| H4 |
-2.9017 |
-1.1854 |
-0.4105 |
|
2.8813 |
-1.2382 |
-0.3986 |
| C5 |
-1.3482 |
0.3586 |
-0.2854 |
|
1.3543 |
0.3332 |
-0.2875 |
| H6 |
-1.2356 |
0.4838 |
-1.3784 |
|
1.2444 |
0.4511 |
-1.3816 |
| H7 |
-1.2099 |
1.3631 |
0.1503 |
|
1.2329 |
1.3435 |
0.1397 |
| C8 |
-0.2190 |
-0.5394 |
0.2351 |
|
0.2097 |
-0.5411 |
0.2397 |
| H9 |
-0.2521 |
-1.5344 |
-0.2489 |
|
0.2260 |
-1.5405 |
-0.2359 |
| H10 |
-0.3625 |
-0.7180 |
1.3200 |
|
0.3494 |
-0.7130 |
1.3262 |
| N11 |
2.1899 |
-0.7758 |
-0.1714 |
|
-2.2027 |
-0.7398 |
-0.1664 |
| H12 |
3.1388 |
-0.4068 |
-0.1616 |
|
-3.1452 |
-0.3546 |
-0.1603 |
| H13 |
2.0663 |
-1.7816 |
-0.0894 |
|
-2.0964 |
-1.7467 |
-0.0759 |
| C14 |
1.1599 |
0.1067 |
0.0600 |
|
-1.1579 |
0.1270 |
0.0583 |
| O15 |
1.3427 |
1.3241 |
0.1186 |
|
-1.3200 |
1.3478 |
0.1066 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
N11 |
H12 |
H13 |
C14 |
O15 |
| C1 |
|
1.1051 |
1.1034 |
1.1051 |
1.5314 |
2.1740 |
2.1829 |
2.5544 |
2.8446 |
2.7539 |
4.9708 |
5.8878 |
5.0666 |
3.9126 |
4.3560 |
| H2 |
1.1051 |
| 1.7820 |
1.7815 |
2.1897 |
3.1013 |
2.5508 |
2.8275 |
3.2261 |
2.5707 |
5.2661 |
6.1663 |
5.3176 |
4.2069 |
4.6405 |
| H3 |
1.1034 |
1.7820 |
| 1.7814 |
2.1873 |
2.5172 |
2.5328 |
3.5138 |
3.8496 |
3.7750 |
5.8599 |
6.7313 |
6.0425 |
4.7234 |
4.9683 |
| H4 |
1.1051 |
1.7815 |
1.7814 |
| 2.1939 |
2.5493 |
3.1099 |
2.8339 |
2.6773 |
3.1082 |
5.1136 |
6.0956 |
5.0140 |
4.2881 |
4.9591 |
| C5 |
1.5314 |
2.1897 |
2.1873 |
2.1939 |
|
1.1059 |
1.1036 |
1.5338 |
2.1878 |
2.1698 |
3.7173 |
4.5535 |
4.0346 |
2.5442 |
2.8873 |
| H6 |
2.1740 |
3.1013 |
2.5172 |
2.5493 |
1.1059 |
| 1.7637 |
2.1642 |
2.5131 |
3.0803 |
3.8441 |
4.6270 |
4.2066 |
2.8195 |
3.0975 |
| H7 |
2.1829 |
2.5508 |
2.5328 |
3.1099 |
1.1036 |
1.7637 |
| 2.1468 |
3.0777 |
2.5333 |
4.0296 |
4.7055 |
4.5476 |
2.6838 |
2.5531 |
| C8 |
2.5544 |
2.8275 |
3.5138 |
2.8339 |
1.5338 |
2.1642 |
2.1468 |
|
1.1069 |
1.1089 |
2.4544 |
3.3838 |
2.6212 |
1.5328 |
2.4342 |
| H9 |
2.8446 |
3.2261 |
3.8496 |
2.6773 |
2.1878 |
2.5131 |
3.0777 |
1.1069 |
| 1.7721 |
2.5583 |
3.5745 |
2.3370 |
2.1869 |
3.2939 |
| H10 |
2.7539 |
2.5707 |
3.7750 |
3.1082 |
2.1698 |
3.0803 |
2.5333 |
1.1089 |
1.7721 |
| 2.9567 |
3.8145 |
3.0028 |
2.1413 |
2.9191 |
| N11 |
4.9708 |
5.2661 |
5.8599 |
5.1136 |
3.7173 |
3.8441 |
4.0296 |
2.4544 |
2.5583 |
2.9567 |
|
1.0182 |
1.0166 |
1.3760 |
2.2829 |
| H12 |
5.8878 |
6.1663 |
6.7313 |
6.0956 |
4.5535 |
4.6270 |
4.7055 |
3.3838 |
3.5745 |
3.8145 |
1.0182 |
| 1.7451 |
2.0564 |
2.5101 |
| H13 |
5.0666 |
5.3176 |
6.0425 |
5.0140 |
4.0346 |
4.2066 |
4.5476 |
2.6212 |
2.3370 |
3.0028 |
1.0166 |
1.7451 |
| 2.0999 |
3.1957 |
| C14 |
3.9126 |
4.2069 |
4.7234 |
4.2881 |
2.5442 |
2.8195 |
2.6838 |
1.5328 |
2.1869 |
2.1413 |
1.3760 |
2.0564 |
2.0999 |
|
1.2325 |
| O15 |
4.3560 |
4.6405 |
4.9683 |
4.9591 |
2.8873 |
3.0975 |
2.5531 |
2.4342 |
3.2939 |
2.9191 |
2.2829 |
2.5101 |
3.1957 |
1.2325 |
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Maximum atom distance is 6.7313Å
between atoms H3 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C8 |
112.894 |
|
C5 |
C8 |
C14 |
112.129 |
|
C8 |
C14 |
N11 |
114.975 |
|
C8 |
C14 |
O15 |
122.986 |
|
N11 |
C14 |
O15 |
122.040 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.991 |
|
C1 |
C5 |
H7 |
110.833 |
|
H2 |
C1 |
H3 |
107.590 |
|
H2 |
C1 |
H4 |
107.428 |
|
H2 |
C1 |
C5 |
111.278 |
|
H3 |
C1 |
H4 |
107.538 |
|
H3 |
C1 |
C5 |
111.188 |
|
H4 |
C1 |
C5 |
111.613 |
|
C5 |
C8 |
H9 |
110.851 |
|
C5 |
C8 |
H10 |
109.332 |
|
H6 |
C5 |
H7 |
105.928 |
|
H6 |
C5 |
C8 |
109.065 |
|
H7 |
C5 |
C8 |
107.864 |
|
H9 |
C8 |
H10 |
106.214 |
|
H9 |
C8 |
C14 |
110.847 |
|
H10 |
C8 |
C14 |
107.216 |
|
H12 |
N11 |
H13 |
118.102 |
|
H12 |
N11 |
C14 |
117.617 |
|
H13 |
N11 |
C14 |
122.002 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.