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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
PBE1PBE/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5771 |
0.0000 |
|
0.5220 |
-0.2462 |
0.0000 |
| C2 |
-1.0351 |
-0.3699 |
0.0000 |
|
-0.7761 |
-0.7784 |
0.0000 |
| C3 |
-0.7324 |
-1.7274 |
0.0000 |
|
-1.8748 |
0.0744 |
0.0000 |
| C4 |
0.6034 |
-2.1458 |
0.0000 |
|
-1.6834 |
1.4611 |
0.0000 |
| C5 |
1.6376 |
-1.2066 |
0.0000 |
|
-0.3928 |
1.9958 |
0.0000 |
| C6 |
1.3354 |
0.1538 |
0.0000 |
|
0.7088 |
1.1422 |
0.0000 |
| C7 |
-0.3083 |
2.0129 |
0.0000 |
|
1.6891 |
-1.1375 |
0.0000 |
| O8 |
-1.4528 |
2.4846 |
0.0000 |
|
1.6275 |
-2.3738 |
0.0000 |
| H9 |
0.5696 |
2.6841 |
0.0000 |
|
2.6706 |
-0.6298 |
0.0000 |
| H10 |
-2.0606 |
-0.0153 |
0.0000 |
|
-0.8929 |
-1.8572 |
0.0000 |
| H11 |
-1.5302 |
-2.4625 |
0.0000 |
|
-2.8800 |
-0.3335 |
0.0000 |
| H12 |
0.8371 |
-3.2057 |
0.0000 |
|
-2.5423 |
2.1246 |
0.0000 |
| H13 |
2.6712 |
-1.5357 |
0.0000 |
|
-0.2495 |
3.0711 |
0.0000 |
| H14 |
2.1317 |
0.8939 |
0.0000 |
|
1.7178 |
1.5467 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4029 |
2.4181 |
2.7890 |
2.4215 |
1.4009 |
1.4685 |
2.3977 |
2.1825 |
2.1441 |
3.4031 |
3.8743 |
3.4058 |
2.1551 |
| C2 |
1.4029 |
|
1.3908 |
2.4163 |
2.8006 |
2.4276 |
2.4912 |
2.8849 |
3.4498 |
1.0851 |
2.1504 |
3.3980 |
3.8853 |
3.4096 |
| C3 |
2.4181 |
1.3908 |
|
1.3998 |
2.4265 |
2.7955 |
3.7643 |
4.2731 |
4.5995 |
2.1668 |
1.0848 |
2.1561 |
3.4090 |
3.8825 |
| C4 |
2.7890 |
2.4163 |
1.3998 |
|
1.3970 |
2.4134 |
4.2575 |
5.0664 |
4.8300 |
3.4112 |
2.1569 |
1.0853 |
2.1559 |
3.4023 |
| C5 |
2.4215 |
2.8006 |
2.4265 |
1.3970 |
|
1.3936 |
3.7619 |
4.8141 |
4.0346 |
3.8853 |
3.4076 |
2.1533 |
1.0847 |
2.1578 |
| C6 |
1.4009 |
2.4276 |
2.7955 |
2.4134 |
1.3936 |
| 2.4815 |
3.6340 |
2.6436 |
3.4002 |
3.8803 |
3.3962 |
2.1538 |
1.0871 |
| C7 |
1.4685 |
2.4912 |
3.7643 |
4.2575 |
3.7619 |
2.4815 |
|
1.2379 |
1.1050 |
2.6804 |
4.6392 |
5.3428 |
4.6336 |
2.6843 |
| O8 |
2.3977 |
2.8849 |
4.2731 |
5.0664 |
4.8141 |
3.6340 |
1.2379 |
| 2.0321 |
2.5728 |
4.9477 |
6.1337 |
5.7593 |
3.9216 |
| H9 |
2.1825 |
3.4498 |
4.5995 |
4.8300 |
4.0346 |
2.6436 |
1.1050 |
2.0321 |
| 3.7689 |
5.5584 |
5.8958 |
4.7141 |
2.3759 |
| H10 |
2.1441 |
1.0851 |
2.1668 |
3.4112 |
3.8853 |
3.4002 |
2.6804 |
2.5728 |
3.7689 |
| 2.5040 |
4.3099 |
4.9701 |
4.2898 |
| H11 |
3.4031 |
2.1504 |
1.0848 |
2.1569 |
3.4076 |
3.8803 |
4.6392 |
4.9477 |
5.5584 |
2.5040 |
| 2.4812 |
4.3024 |
4.9673 |
| H12 |
3.8743 |
3.3980 |
2.1561 |
1.0853 |
2.1533 |
3.3962 |
5.3428 |
6.1337 |
5.8958 |
4.3099 |
2.4812 |
| 2.4805 |
4.2991 |
| H13 |
3.4058 |
3.8853 |
3.4090 |
2.1559 |
1.0847 |
2.1538 |
4.6336 |
5.7593 |
4.7141 |
4.9701 |
4.3024 |
2.4805 |
| 2.4887 |
| H14 |
2.1551 |
3.4096 |
3.8825 |
3.4023 |
2.1578 |
1.0871 |
2.6843 |
3.9216 |
2.3759 |
4.2898 |
4.9673 |
4.2991 |
2.4887 |
|
Maximum atom distance is 6.1337Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.888 |
|
C1 |
C6 |
C5 |
120.113 |
|
C1 |
C7 |
O8 |
124.517 |
|
C2 |
C1 |
C6 |
119.955 |
|
C2 |
C1 |
C7 |
120.338 |
|
C2 |
C3 |
C4 |
119.963 |
|
C3 |
C4 |
C5 |
120.362 |
|
C4 |
C5 |
C6 |
119.720 |
|
C6 |
C1 |
C7 |
119.707 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.472 |
|
C1 |
C6 |
H14 |
119.509 |
|
C1 |
C7 |
H9 |
115.281 |
|
C2 |
C3 |
H11 |
120.091 |
|
C3 |
C2 |
H10 |
121.640 |
|
C3 |
C4 |
H12 |
119.830 |
|
C4 |
C3 |
H11 |
119.946 |
|
C4 |
C5 |
H13 |
120.096 |
|
C5 |
C4 |
H12 |
119.808 |
|
C5 |
C6 |
H14 |
120.378 |
|
C6 |
C5 |
H13 |
120.184 |
|
O8 |
C7 |
H9 |
120.203 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.