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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
mPW1PW91/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 |
0.5728 |
0.0000 |
|
0.5309 |
0.2150 |
0.0000 |
| C2 |
-1.0434 |
-0.3617 |
0.0000 |
|
0.0564 |
-1.1029 |
0.0000 |
| C3 |
-0.7532 |
-1.7198 |
0.0000 |
|
-1.3114 |
-1.3436 |
0.0000 |
| C4 |
0.5767 |
-2.1512 |
0.0000 |
|
-2.2103 |
-0.2728 |
0.0000 |
| C5 |
1.6186 |
-1.2249 |
0.0000 |
|
-1.7428 |
1.0405 |
0.0000 |
| C6 |
1.3285 |
0.1371 |
0.0000 |
|
-0.3715 |
1.2828 |
0.0000 |
| C7 |
-0.2887 |
2.0221 |
0.0000 |
|
1.9826 |
0.4913 |
0.0000 |
| O8 |
-1.4000 |
2.5047 |
0.0000 |
|
2.8470 |
-0.3576 |
0.0000 |
| H9 |
0.6126 |
2.6781 |
0.0000 |
|
2.2524 |
1.5730 |
0.0000 |
| H10 |
-2.0702 |
0.0007 |
0.0000 |
|
0.7776 |
-1.9186 |
0.0000 |
| H11 |
-1.5608 |
-2.4507 |
0.0000 |
|
-1.6858 |
-2.3665 |
0.0000 |
| H12 |
0.8001 |
-3.2177 |
0.0000 |
|
-3.2827 |
-0.4660 |
0.0000 |
| H13 |
2.6530 |
-1.5655 |
0.0000 |
|
-2.4468 |
1.8715 |
0.0000 |
| H14 |
2.1349 |
0.8717 |
0.0000 |
|
0.0067 |
2.3060 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4007 |
2.4131 |
2.7843 |
2.4189 |
1.3981 |
1.4778 |
2.3859 |
2.1927 |
2.1478 |
3.4026 |
3.8740 |
3.4075 |
2.1557 |
| C2 |
1.4007 |
|
1.3888 |
2.4139 |
2.7984 |
2.4238 |
2.5004 |
2.8885 |
3.4616 |
1.0889 |
2.1522 |
3.3993 |
3.8875 |
3.4092 |
| C3 |
2.4131 |
1.3888 |
|
1.3981 |
2.4228 |
2.7895 |
3.7706 |
4.2737 |
4.6051 |
2.1667 |
1.0893 |
2.1579 |
3.4097 |
3.8803 |
| C4 |
2.7843 |
2.4139 |
1.3981 |
|
1.3941 |
2.4086 |
4.2620 |
5.0581 |
4.8294 |
3.4113 |
2.1585 |
1.0897 |
2.1573 |
3.4008 |
| C5 |
2.4189 |
2.7984 |
2.4228 |
1.3941 |
|
1.3926 |
3.7657 |
4.7981 |
4.0306 |
3.8870 |
3.4075 |
2.1543 |
1.0891 |
2.1592 |
| C6 |
1.3981 |
2.4238 |
2.7895 |
2.4086 |
1.3926 |
| 2.4836 |
3.6125 |
2.6399 |
3.4014 |
3.8788 |
3.3961 |
2.1572 |
1.0908 |
| C7 |
1.4778 |
2.5004 |
3.7706 |
4.2620 |
3.7657 |
2.4836 |
|
1.2115 |
1.1148 |
2.6944 |
4.6502 |
5.3517 |
4.6395 |
2.6828 |
| O8 |
2.3859 |
2.8885 |
4.2737 |
5.0581 |
4.7981 |
3.6125 |
1.2115 |
| 2.0201 |
2.5921 |
4.9580 |
6.1307 |
5.7440 |
3.8938 |
| H9 |
2.1927 |
3.4616 |
4.6051 |
4.8294 |
4.0306 |
2.6399 |
1.1148 |
2.0201 |
| 3.7903 |
5.5704 |
5.8988 |
4.7087 |
2.3623 |
| H10 |
2.1478 |
1.0889 |
2.1667 |
3.4113 |
3.8870 |
3.4014 |
2.6944 |
2.5921 |
3.7903 |
| 2.5038 |
4.3124 |
4.9761 |
4.2943 |
| H11 |
3.4026 |
2.1522 |
1.0893 |
2.1585 |
3.4075 |
3.8788 |
4.6502 |
4.9580 |
5.5704 |
2.5038 |
| 2.4824 |
4.3058 |
4.9696 |
| H12 |
3.8740 |
3.3993 |
2.1579 |
1.0897 |
2.1543 |
3.3961 |
5.3517 |
6.1307 |
5.8988 |
4.3124 |
2.4824 |
| 2.4825 |
4.3017 |
| H13 |
3.4075 |
3.8875 |
3.4097 |
2.1573 |
1.0891 |
2.1572 |
4.6395 |
5.7440 |
4.7087 |
4.9761 |
4.3058 |
2.4825 |
| 2.4917 |
| H14 |
2.1557 |
3.4092 |
3.8803 |
3.4008 |
2.1592 |
1.0908 |
2.6828 |
3.8938 |
2.3623 |
4.2943 |
4.9696 |
4.3017 |
2.4917 |
|
Maximum atom distance is 6.1307Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.784 |
|
C1 |
C6 |
C5 |
120.180 |
|
C1 |
C7 |
O8 |
124.740 |
|
C2 |
C1 |
C6 |
119.997 |
|
C2 |
C1 |
C7 |
120.580 |
|
C2 |
C3 |
C4 |
120.032 |
|
C3 |
C4 |
C5 |
120.391 |
|
C4 |
C5 |
C6 |
119.615 |
|
C6 |
C1 |
C7 |
119.423 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.713 |
|
C1 |
C6 |
H14 |
119.512 |
|
C1 |
C7 |
H9 |
114.783 |
|
C2 |
C3 |
H11 |
120.083 |
|
C3 |
C2 |
H10 |
121.503 |
|
C3 |
C4 |
H12 |
119.800 |
|
C4 |
C3 |
H11 |
119.885 |
|
C4 |
C5 |
H13 |
120.136 |
|
C5 |
C4 |
H12 |
119.809 |
|
C5 |
C6 |
H14 |
120.308 |
|
C6 |
C5 |
H13 |
120.249 |
|
O8 |
C7 |
H9 |
120.477 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.