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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
HF/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.7290 |
-0.2038 |
0.0309 |
|
2.3106 |
1.4525 |
-0.2038 |
H2 |
-2.8825 |
-0.3374 |
1.0979 |
|
3.0176 |
0.6388 |
-0.3374 |
H3 |
-3.5150 |
0.4487 |
-0.3334 |
|
2.7738 |
2.1845 |
0.4487 |
H4 |
-2.8619 |
-1.1723 |
-0.4431 |
|
2.1655 |
1.9229 |
-1.1723 |
C5 |
-1.3504 |
0.3816 |
-0.2622 |
|
0.9930 |
0.9520 |
0.3816 |
H6 |
-1.2417 |
0.5415 |
-1.3313 |
|
0.3225 |
1.7917 |
0.5415 |
H7 |
-1.2480 |
1.3544 |
0.2000 |
|
1.1573 |
0.5080 |
1.3544 |
C8 |
-0.2147 |
-0.5179 |
0.2291 |
|
0.3046 |
-0.0763 |
-0.5179 |
H9 |
-0.2501 |
-1.4842 |
-0.2656 |
|
0.0663 |
0.3587 |
-1.4842 |
H10 |
-0.3319 |
-0.7144 |
1.2931 |
|
0.9795 |
-0.9071 |
-0.7144 |
N11 |
2.1738 |
-0.7669 |
-0.1551 |
|
-1.9112 |
-1.0473 |
-0.7669 |
H12 |
3.1017 |
-0.4121 |
-0.1817 |
|
-2.7056 |
-1.5276 |
-0.4121 |
H13 |
2.0432 |
-1.7489 |
-0.1328 |
|
-1.7894 |
-0.9953 |
-1.7489 |
C14 |
1.1590 |
0.1052 |
0.0493 |
|
-0.9475 |
-0.6693 |
0.1052 |
O15 |
1.3475 |
1.2878 |
0.1125 |
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-1.0717 |
-0.8246 |
1.2878 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
H9 |
H10 |
N11 |
H12 |
H13 |
C14 |
O15 |
C1 |
|
1.0862 |
1.0845 |
1.0864 |
1.5262 |
2.1502 |
2.1564 |
2.5416 |
2.8058 |
2.7568 |
4.9386 |
5.8383 |
5.0188 |
3.9003 |
4.3416 |
H2 |
1.0862 |
| 1.7512 |
1.7527 |
2.1712 |
3.0603 |
2.5180 |
2.8115 |
3.1787 |
2.5856 |
5.2269 |
6.1199 |
5.2697 |
4.1987 |
4.6374 |
H3 |
1.0845 |
1.7512 |
| 1.7510 |
2.1667 |
2.4844 |
2.4988 |
3.4846 |
3.7948 |
3.7590 |
5.8200 |
6.6742 |
5.9802 |
4.7022 |
4.9545 |
H4 |
1.0864 |
1.7527 |
1.7510 |
| 2.1753 |
2.5201 |
3.0664 |
2.8086 |
2.6364 |
3.1024 |
5.0603 |
6.0176 |
4.9487 |
4.2476 |
4.9072 |
C5 |
1.5262 |
2.1712 |
2.1667 |
2.1753 |
|
1.0864 |
1.0819 |
1.5299 |
2.1662 |
2.1582 |
3.7083 |
4.5231 |
4.0091 |
2.5438 |
2.8706 |
H6 |
2.1502 |
3.0603 |
2.4844 |
2.5201 |
1.0864 |
| 1.7337 |
2.1475 |
2.4945 |
3.0483 |
3.8420 |
4.5930 |
4.1800 |
2.8035 |
3.0570 |
H7 |
2.1564 |
2.5180 |
2.4988 |
3.0664 |
1.0819 |
1.7337 |
| 2.1387 |
3.0447 |
2.5128 |
4.0416 |
4.7102 |
4.5358 |
2.7160 |
2.5978 |
C8 |
2.5416 |
2.8115 |
3.4846 |
2.8086 |
1.5299 |
2.1475 |
2.1387 |
|
1.0862 |
1.0883 |
2.4320 |
3.3434 |
2.5970 |
1.5191 |
2.3905 |
H9 |
2.8058 |
3.1787 |
3.7948 |
2.6364 |
2.1662 |
2.4945 |
3.0447 |
1.0862 |
| 1.7403 |
2.5302 |
3.5201 |
2.3123 |
2.1473 |
3.2217 |
H10 |
2.7568 |
2.5856 |
3.7590 |
3.1024 |
2.1582 |
3.0483 |
2.5128 |
1.0883 |
1.7403 |
| 2.8947 |
3.7492 |
2.9572 |
2.1075 |
2.8676 |
N11 |
4.9386 |
5.2269 |
5.8200 |
5.0603 |
3.7083 |
3.8420 |
4.0416 |
2.4320 |
2.5302 |
2.8947 |
|
0.9937 |
0.9909 |
1.3536 |
2.2307 |
H12 |
5.8383 |
6.1199 |
6.6742 |
6.0176 |
4.5231 |
4.5930 |
4.7102 |
3.3434 |
3.5201 |
3.7492 |
0.9937 |
| 1.7058 |
2.0237 |
2.4604 |
H13 |
5.0188 |
5.2697 |
5.9802 |
4.9487 |
4.0091 |
4.1800 |
4.5358 |
2.5970 |
2.3123 |
2.9572 |
0.9909 |
1.7058 |
| 2.0622 |
3.1250 |
C14 |
3.9003 |
4.1987 |
4.7022 |
4.2476 |
2.5438 |
2.8035 |
2.7160 |
1.5191 |
2.1473 |
2.1075 |
1.3536 |
2.0237 |
2.0622 |
|
1.1992 |
O15 |
4.3416 |
4.6374 |
4.9545 |
4.9072 |
2.8706 |
3.0570 |
2.5978 |
2.3905 |
3.2217 |
2.8676 |
2.2307 |
2.4604 |
3.1250 |
1.1992 |
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Maximum atom distance is 6.6742Å
between atoms H3 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
C8 |
112.542 |
|
C5 |
C8 |
C14 |
113.087 |
C8 |
C14 |
N11 |
115.568 |
|
C8 |
C14 |
O15 |
122.713 |
N11 |
C14 |
O15 |
121.699 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
109.627 |
|
C1 |
C5 |
H7 |
110.390 |
H2 |
C1 |
H3 |
107.557 |
|
H2 |
C1 |
H4 |
107.555 |
H2 |
C1 |
C5 |
111.316 |
|
H3 |
C1 |
H4 |
107.524 |
H3 |
C1 |
C5 |
111.056 |
|
H4 |
C1 |
C5 |
111.632 |
C5 |
C8 |
H9 |
110.648 |
|
C5 |
C8 |
H10 |
109.889 |
H6 |
C5 |
H7 |
106.178 |
|
H6 |
C5 |
C8 |
109.163 |
H7 |
C5 |
C8 |
108.732 |
|
H9 |
C8 |
H10 |
106.325 |
H9 |
C8 |
C14 |
109.904 |
|
H10 |
C8 |
C14 |
106.694 |
H12 |
N11 |
H13 |
118.521 |
|
H12 |
N11 |
C14 |
118.298 |
H13 |
N11 |
C14 |
122.430 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.