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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
Maximum atom distance is 6.7313Å between atoms H3 and H12.
picture of Butanamide
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.