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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 C5H10O (Pentanal)
1A' C1
1910171554
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 INChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8511 |
-2.0721 |
0.0000 |
|
-1.3679 |
1.7739 |
0.0000 |
| C2 |
-0.3444 |
-1.1393 |
0.0000 |
|
-1.1587 |
0.2721 |
0.0000 |
| C3 |
0.0000 |
0.3605 |
0.0000 |
|
0.3121 |
-0.1805 |
0.0000 |
| C4 |
-1.2587 |
1.2546 |
0.0000 |
|
0.4562 |
-1.7176 |
0.0000 |
| C5 |
-0.9174 |
2.7594 |
0.0000 |
|
1.9298 |
-2.1753 |
0.0000 |
| O6 |
2.0417 |
-1.7093 |
0.0000 |
|
-0.4579 |
2.6231 |
0.0000 |
| H7 |
0.5985 |
-3.1545 |
0.0000 |
|
-2.4314 |
2.0970 |
0.0000 |
| H8 |
-0.9631 |
-1.4022 |
0.8757 |
|
-1.6960 |
-0.1320 |
0.8757 |
| H9 |
-0.9631 |
-1.4022 |
-0.8757 |
|
-1.6960 |
-0.1320 |
-0.8757 |
| H10 |
0.6206 |
0.5907 |
-0.8772 |
|
0.8219 |
0.2416 |
-0.8772 |
| H11 |
0.6206 |
0.5907 |
0.8772 |
|
0.8219 |
0.2416 |
0.8772 |
| H12 |
-1.8751 |
1.0196 |
0.8820 |
|
-0.0558 |
-2.1337 |
0.8820 |
| H13 |
-1.8751 |
1.0196 |
-0.8820 |
|
-0.0558 |
-2.1337 |
-0.8820 |
| H14 |
-1.8260 |
3.3758 |
0.0000 |
|
2.0086 |
-3.2704 |
0.0000 |
| H15 |
-0.3275 |
3.0289 |
-0.8867 |
|
2.4583 |
-1.7995 |
-0.8867 |
| H16 |
-0.3275 |
3.0289 |
0.8867 |
|
2.4583 |
-1.7995 |
0.8867 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.5163 |
2.5772 |
3.9393 |
5.1450 |
1.2447 |
1.1115 |
2.1230 |
2.1230 |
2.8130 |
2.8130 |
4.2153 |
4.2153 |
6.0701 |
5.3099 |
5.3099 |
| C2 |
1.5163 |
|
1.5389 |
2.5626 |
3.9406 |
2.4532 |
2.2248 |
1.1040 |
1.1040 |
2.1664 |
2.1664 |
2.7896 |
2.7896 |
4.7520 |
4.2615 |
4.2615 |
| C3 |
2.5772 |
1.5389 |
|
1.5439 |
2.5683 |
2.9074 |
3.5656 |
2.1913 |
2.1913 |
1.0989 |
1.0989 |
2.1745 |
2.1745 |
3.5250 |
2.8308 |
2.8308 |
| C4 |
3.9393 |
2.5626 |
1.5439 |
|
1.5430 |
4.4359 |
4.7843 |
2.8130 |
2.8130 |
2.1776 |
2.1776 |
1.1015 |
1.1015 |
2.1957 |
2.1912 |
2.1912 |
| C5 |
5.1450 |
3.9406 |
2.5683 |
1.5430 |
| 5.3596 |
6.1051 |
4.2530 |
4.2530 |
2.7997 |
2.7997 |
2.1731 |
2.1731 |
1.0979 |
1.0985 |
1.0985 |
| O6 |
1.2447 |
2.4532 |
2.9074 |
4.4359 |
5.3596 |
| 2.0424 |
3.1449 |
3.1449 |
2.8423 |
2.8423 |
4.8545 |
4.8545 |
6.3888 |
5.3712 |
5.3712 |
| H7 |
1.1115 |
2.2248 |
3.5656 |
4.7843 |
6.1051 |
2.0424 |
| 2.5052 |
2.5052 |
3.8466 |
3.8466 |
4.9315 |
4.9315 |
6.9658 |
6.3149 |
6.3149 |
| H8 |
2.1230 |
1.1040 |
2.1913 |
2.8130 |
4.2530 |
3.1449 |
2.5052 |
| 1.7514 |
3.0907 |
2.5455 |
2.5879 |
3.1283 |
4.9336 |
4.8109 |
4.4765 |
| H9 |
2.1230 |
1.1040 |
2.1913 |
2.8130 |
4.2530 |
3.1449 |
2.5052 |
1.7514 |
| 2.5455 |
3.0907 |
3.1283 |
2.5879 |
4.9336 |
4.4765 |
4.8109 |
| H10 |
2.8130 |
2.1664 |
1.0989 |
2.1776 |
2.7997 |
2.8423 |
3.8466 |
3.0907 |
2.5455 |
| 1.7544 |
3.0834 |
2.5323 |
3.8094 |
2.6161 |
3.1552 |
| H11 |
2.8130 |
2.1664 |
1.0989 |
2.1776 |
2.7997 |
2.8423 |
3.8466 |
2.5455 |
3.0907 |
1.7544 |
| 2.5323 |
3.0834 |
3.8094 |
3.1552 |
2.6161 |
| H12 |
4.2153 |
2.7896 |
2.1745 |
1.1015 |
2.1731 |
4.8545 |
4.9315 |
2.5879 |
3.1283 |
3.0834 |
2.5323 |
| 1.7640 |
2.5163 |
3.0920 |
2.5362 |
| H13 |
4.2153 |
2.7896 |
2.1745 |
1.1015 |
2.1731 |
4.8545 |
4.9315 |
3.1283 |
2.5879 |
2.5323 |
3.0834 |
1.7640 |
| 2.5163 |
2.5362 |
3.0920 |
| H14 |
6.0701 |
4.7520 |
3.5250 |
2.1957 |
1.0979 |
6.3888 |
6.9658 |
4.9336 |
4.9336 |
3.8094 |
3.8094 |
2.5163 |
2.5163 |
| 1.7754 |
1.7754 |
| H15 |
5.3099 |
4.2615 |
2.8308 |
2.1912 |
1.0985 |
5.3712 |
6.3149 |
4.8109 |
4.4765 |
2.6161 |
3.1552 |
3.0920 |
2.5362 |
1.7754 |
| 1.7734 |
| H16 |
5.3099 |
4.2615 |
2.8308 |
2.1912 |
1.0985 |
5.3712 |
6.3149 |
4.4765 |
4.8109 |
3.1552 |
2.6161 |
2.5362 |
3.0920 |
1.7754 |
1.7734 |
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Maximum atom distance is 6.9658Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
115.030 |
|
C2 |
C1 |
O6 |
125.091 |
|
C2 |
C3 |
C4 |
112.457 |
|
C3 |
C4 |
C5 |
112.610 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
107.181 |
|
C1 |
C2 |
H9 |
107.181 |
|
C2 |
C1 |
H7 |
114.825 |
|
C2 |
C3 |
H10 |
109.298 |
|
C2 |
C3 |
H11 |
109.298 |
|
C3 |
C2 |
H8 |
110.947 |
|
C3 |
C2 |
H9 |
110.947 |
|
C3 |
C4 |
H12 |
109.433 |
|
C3 |
C4 |
H13 |
109.433 |
|
C4 |
C3 |
H10 |
109.823 |
|
C4 |
C3 |
H11 |
109.823 |
|
C4 |
C5 |
H14 |
111.373 |
|
C4 |
C5 |
H15 |
110.975 |
|
C4 |
C5 |
H16 |
110.975 |
|
C5 |
C4 |
H12 |
109.385 |
|
C5 |
C4 |
H13 |
109.385 |
|
O6 |
C1 |
H7 |
120.084 |
|
H8 |
C2 |
H9 |
104.975 |
|
H10 |
C3 |
H11 |
105.930 |
|
H12 |
C4 |
H13 |
106.405 |
|
H14 |
C5 |
H15 |
107.858 |
|
H14 |
C5 |
H16 |
107.858 |
|
H15 |
C5 |
H16 |
107.643 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.