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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 C6H5CHO (benzaldehyde)
1A' CS
1910171554
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N
PBEPBE/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5773 |
0.0000 |
|
0.5363 |
-0.2138 |
0.0000 |
| C2 |
-1.0526 |
-0.3637 |
0.0000 |
|
-0.7277 |
-0.8431 |
0.0000 |
| C3 |
-0.7619 |
-1.7319 |
0.0000 |
|
-1.8909 |
-0.0663 |
0.0000 |
| C4 |
0.5773 |
-2.1688 |
0.0000 |
|
-1.8008 |
1.3394 |
0.0000 |
| C5 |
1.6284 |
-1.2366 |
0.0000 |
|
-0.5456 |
1.9706 |
0.0000 |
| C6 |
1.3385 |
0.1353 |
0.0000 |
|
0.6214 |
1.1932 |
0.0000 |
| C7 |
-0.2854 |
2.0347 |
0.0000 |
|
1.7843 |
-1.0186 |
0.0000 |
| O8 |
-1.4070 |
2.5308 |
0.0000 |
|
1.8297 |
-2.2442 |
0.0000 |
| H9 |
0.6319 |
2.6896 |
0.0000 |
|
2.7324 |
-0.4091 |
0.0000 |
| H10 |
-2.0874 |
0.0040 |
0.0000 |
|
-0.7694 |
-1.9405 |
0.0000 |
| H11 |
-1.5773 |
-2.4680 |
0.0000 |
|
-2.8766 |
-0.5511 |
0.0000 |
| H12 |
0.8010 |
-3.2445 |
0.0000 |
|
-2.7172 |
1.9456 |
0.0000 |
| H13 |
2.6710 |
-1.5818 |
0.0000 |
|
-0.4801 |
3.0669 |
0.0000 |
| H14 |
2.1518 |
0.8763 |
0.0000 |
|
1.6108 |
1.6742 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4119 |
2.4317 |
2.8061 |
2.4376 |
1.4096 |
1.4850 |
2.4074 |
2.2048 |
2.1648 |
3.4295 |
3.9049 |
3.4345 |
2.1724 |
| C2 |
1.4119 |
|
1.3987 |
2.4320 |
2.8195 |
2.4426 |
2.5181 |
2.9161 |
3.4872 |
1.0982 |
2.1687 |
3.4256 |
3.9178 |
3.4359 |
| C3 |
2.4317 |
1.3987 |
|
1.4086 |
2.4411 |
2.8104 |
3.7966 |
4.3112 |
4.6360 |
2.1841 |
1.0985 |
2.1750 |
3.4362 |
3.9105 |
| C4 |
2.8061 |
2.4320 |
1.4086 |
|
1.4049 |
2.4266 |
4.2910 |
5.1013 |
4.8587 |
3.4383 |
2.1752 |
1.0988 |
2.1744 |
3.4280 |
| C5 |
2.4376 |
2.8195 |
2.4411 |
1.4049 |
|
1.4022 |
3.7899 |
4.8380 |
4.0507 |
3.9175 |
3.4340 |
2.1717 |
1.0983 |
2.1767 |
| C6 |
1.4096 |
2.4426 |
2.8104 |
2.4266 |
1.4022 |
| 2.4989 |
3.6436 |
2.6502 |
3.4285 |
3.9088 |
3.4223 |
2.1735 |
1.1002 |
| C7 |
1.4850 |
2.5181 |
3.7966 |
4.2910 |
3.7899 |
2.4989 |
|
1.2264 |
1.1272 |
2.7149 |
4.6843 |
5.3898 |
4.6711 |
2.6985 |
| O8 |
2.4074 |
2.9161 |
4.3112 |
5.1013 |
4.8380 |
3.6436 |
1.2264 |
| 2.0452 |
2.6168 |
5.0016 |
6.1830 |
5.7917 |
3.9246 |
| H9 |
2.2048 |
3.4872 |
4.6360 |
4.8587 |
4.0507 |
2.6502 |
1.1272 |
2.0452 |
| 3.8220 |
5.6108 |
5.9365 |
4.7331 |
2.3660 |
| H10 |
2.1648 |
1.0982 |
2.1841 |
3.4383 |
3.9175 |
3.4285 |
2.7149 |
2.6168 |
3.8220 |
| 2.5241 |
4.3469 |
5.0157 |
4.3280 |
| H11 |
3.4295 |
2.1687 |
1.0985 |
2.1752 |
3.4340 |
3.9088 |
4.6843 |
5.0016 |
5.6108 |
2.5241 |
| 2.5018 |
4.3397 |
5.0090 |
| H12 |
3.9049 |
3.4256 |
2.1750 |
1.0988 |
2.1717 |
3.4223 |
5.3898 |
6.1830 |
5.9365 |
4.3469 |
2.5018 |
| 2.5023 |
4.3365 |
| H13 |
3.4345 |
3.9178 |
3.4362 |
2.1744 |
1.0983 |
2.1735 |
4.6711 |
5.7917 |
4.7331 |
5.0157 |
4.3397 |
2.5023 |
| 2.5123 |
| H14 |
2.1724 |
3.4359 |
3.9105 |
3.4280 |
2.1767 |
1.1002 |
2.6985 |
3.9246 |
2.3660 |
4.3280 |
5.0090 |
4.3365 |
2.5123 |
|
Maximum atom distance is 6.1830Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.801 |
|
C1 |
C6 |
C5 |
120.206 |
|
C1 |
C7 |
O8 |
124.942 |
|
C2 |
C1 |
C6 |
119.928 |
|
C2 |
C1 |
C7 |
120.716 |
|
C2 |
C3 |
C4 |
120.063 |
|
C3 |
C4 |
C5 |
120.365 |
|
C4 |
C5 |
C6 |
119.637 |
|
C6 |
C1 |
C7 |
119.356 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.640 |
|
C1 |
C6 |
H14 |
119.389 |
|
C1 |
C7 |
H9 |
114.445 |
|
C2 |
C3 |
H11 |
120.078 |
|
C3 |
C2 |
H10 |
121.558 |
|
C3 |
C4 |
H12 |
119.813 |
|
C4 |
C3 |
H11 |
119.859 |
|
C4 |
C5 |
H13 |
120.113 |
|
C5 |
C4 |
H12 |
119.822 |
|
C5 |
C6 |
H14 |
120.405 |
|
C6 |
C5 |
H13 |
120.250 |
|
O8 |
C7 |
H9 |
120.613 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.