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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
B1B95/CEP-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5774 |
0.0000 |
|
0.5338 |
-0.2202 |
0.0000 |
C2 |
-1.0654 |
-0.3633 |
0.0000 |
|
-0.7421 |
-0.8463 |
0.0000 |
C3 |
-0.7721 |
-1.7419 |
0.0000 |
|
-1.9047 |
-0.0494 |
0.0000 |
C4 |
0.5775 |
-2.1804 |
0.0000 |
|
-1.7954 |
1.3653 |
0.0000 |
C5 |
1.6380 |
-1.2434 |
0.0000 |
|
-0.5248 |
1.9884 |
0.0000 |
C6 |
1.3490 |
0.1397 |
0.0000 |
|
0.6436 |
1.1938 |
0.0000 |
C7 |
-0.2844 |
2.0452 |
0.0000 |
|
1.7822 |
-1.0428 |
0.0000 |
O8 |
-1.4046 |
2.5420 |
0.0000 |
|
1.8143 |
-2.2678 |
0.0000 |
H9 |
0.6248 |
2.6983 |
0.0000 |
|
2.7327 |
-0.4514 |
0.0000 |
H10 |
-2.0932 |
0.0068 |
0.0000 |
|
-0.7919 |
-1.9376 |
0.0000 |
H11 |
-1.5837 |
-2.4745 |
0.0000 |
|
-2.8914 |
-0.5203 |
0.0000 |
H12 |
0.7990 |
-3.2516 |
0.0000 |
|
-2.7012 |
1.9786 |
0.0000 |
H13 |
2.6748 |
-1.5895 |
0.0000 |
|
-0.4493 |
3.0788 |
0.0000 |
H14 |
2.1592 |
0.8754 |
0.0000 |
|
1.6327 |
1.6622 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.4212 |
2.4445 |
2.8176 |
2.4491 |
1.4182 |
1.4951 |
2.4151 |
2.2110 |
2.1696 |
3.4383 |
3.9114 |
3.4424 |
2.1797 |
C2 |
1.4212 |
|
1.4095 |
2.4497 |
2.8430 |
2.4662 |
2.5320 |
2.9250 |
3.4972 |
1.0925 |
2.1739 |
3.4377 |
3.9360 |
3.4543 |
C3 |
2.4445 |
1.4095 |
|
1.4190 |
2.4611 |
2.8354 |
3.8184 |
4.3304 |
4.6548 |
2.1917 |
1.0933 |
2.1788 |
3.4502 |
3.9298 |
C4 |
2.8176 |
2.4497 |
1.4190 |
|
1.4151 |
2.4450 |
4.3126 |
5.1215 |
4.8789 |
3.4520 |
2.1811 |
1.0938 |
2.1790 |
3.4409 |
C5 |
2.4491 |
2.8430 |
2.4611 |
1.4151 |
|
1.4129 |
3.8092 |
4.8566 |
4.0698 |
3.9351 |
3.4489 |
2.1764 |
1.0931 |
2.1820 |
C6 |
1.4182 |
2.4662 |
2.8354 |
2.4450 |
1.4129 |
| 2.5098 |
3.6542 |
2.6591 |
3.4448 |
3.9287 |
3.4355 |
2.1789 |
1.0944 |
C7 |
1.4951 |
2.5320 |
3.8184 |
4.3126 |
3.8092 |
2.5098 |
|
1.2254 |
1.1195 |
2.7252 |
4.7028 |
5.4064 |
4.6870 |
2.7092 |
O8 |
2.4151 |
2.9250 |
4.3304 |
5.1215 |
4.8566 |
3.6542 |
1.2254 |
| 2.0354 |
2.6270 |
5.0197 |
6.1985 |
5.8061 |
3.9342 |
H9 |
2.2110 |
3.4972 |
4.6548 |
4.8789 |
4.0698 |
2.6591 |
1.1195 |
2.0354 |
| 3.8252 |
5.6245 |
5.9524 |
4.7526 |
2.3827 |
H10 |
2.1696 |
1.0925 |
2.1917 |
3.4520 |
3.9351 |
3.4448 |
2.7252 |
2.6270 |
3.8252 |
| 2.5331 |
4.3568 |
5.0281 |
4.3402 |
H11 |
3.4383 |
2.1739 |
1.0933 |
2.1811 |
3.4489 |
3.9287 |
4.7028 |
5.0197 |
5.6245 |
2.5331 |
| 2.5062 |
4.3495 |
5.0231 |
H12 |
3.9114 |
3.4377 |
2.1788 |
1.0938 |
2.1764 |
3.4355 |
5.4064 |
6.1985 |
5.9524 |
4.3568 |
2.5062 |
| 2.5062 |
4.3454 |
H13 |
3.4424 |
3.9360 |
3.4502 |
2.1790 |
1.0931 |
2.1789 |
4.6870 |
5.8061 |
4.7526 |
5.0281 |
4.3495 |
2.5062 |
| 2.5182 |
H14 |
2.1797 |
3.4543 |
3.9298 |
3.4409 |
2.1820 |
1.0944 |
2.7092 |
3.9342 |
2.3827 |
4.3402 |
5.0231 |
4.3454 |
2.5182 |
|
Maximum atom distance is 6.1985Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.434 |
|
C1 |
C6 |
C5 |
119.778 |
C1 |
C7 |
O8 |
124.881 |
|
C2 |
C1 |
C6 |
120.579 |
C2 |
C1 |
C7 |
120.479 |
|
C2 |
C3 |
C4 |
120.009 |
C3 |
C4 |
C5 |
120.538 |
|
C4 |
C5 |
C6 |
119.662 |
C6 |
C1 |
C7 |
118.942 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
118.753 |
|
C1 |
C6 |
H14 |
119.780 |
C1 |
C7 |
H9 |
114.725 |
|
C2 |
C3 |
H11 |
120.060 |
C3 |
C2 |
H10 |
121.814 |
|
C3 |
C4 |
H12 |
119.683 |
C4 |
C3 |
H11 |
119.930 |
|
C4 |
C5 |
H13 |
120.079 |
C5 |
C4 |
H12 |
119.779 |
|
C5 |
C6 |
H14 |
120.442 |
C6 |
C5 |
H13 |
120.259 |
|
O8 |
C7 |
H9 |
120.394 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.