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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
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5722 |
0.0000 |
|
0.5277 |
-0.2213 |
0.0000 |
C2 |
-1.0422 |
-0.3624 |
0.0000 |
|
-0.7372 |
-0.8210 |
0.0000 |
C3 |
-0.7512 |
-1.7197 |
0.0000 |
|
-1.8764 |
-0.0278 |
0.0000 |
C4 |
0.5782 |
-2.1496 |
0.0000 |
|
-1.7588 |
1.3644 |
0.0000 |
C5 |
1.6189 |
-1.2228 |
0.0000 |
|
-0.5017 |
1.9658 |
0.0000 |
C6 |
1.3285 |
0.1382 |
0.0000 |
|
0.6411 |
1.1717 |
0.0000 |
C7 |
-0.2898 |
2.0202 |
0.0000 |
|
1.7510 |
-1.0484 |
0.0000 |
O8 |
-1.4030 |
2.5025 |
0.0000 |
|
1.7653 |
-2.2615 |
0.0000 |
H9 |
0.6063 |
2.6751 |
0.0000 |
|
2.7014 |
-0.4753 |
0.0000 |
H10 |
-2.0650 |
-0.0013 |
0.0000 |
|
-0.7997 |
-1.9039 |
0.0000 |
H11 |
-1.5553 |
-2.4479 |
0.0000 |
|
-2.8589 |
-0.4877 |
0.0000 |
H12 |
0.8017 |
-3.2115 |
0.0000 |
|
-2.6516 |
1.9811 |
0.0000 |
H13 |
2.6495 |
-1.5611 |
0.0000 |
|
-0.4151 |
3.0470 |
0.0000 |
H14 |
2.1317 |
0.8702 |
0.0000 |
|
1.6268 |
1.6294 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3999 |
2.4119 |
2.7826 |
2.4173 |
1.3976 |
1.4766 |
2.3862 |
2.1885 |
2.1431 |
3.3971 |
3.8677 |
3.4016 |
2.1524 |
C2 |
1.3999 |
|
1.3881 |
2.4124 |
2.7967 |
2.4229 |
2.4985 |
2.8874 |
3.4559 |
1.0847 |
2.1477 |
3.3937 |
3.8814 |
3.4048 |
C3 |
2.4119 |
1.3881 |
|
1.3972 |
2.4217 |
2.7887 |
3.7682 |
4.2721 |
4.5996 |
2.1631 |
1.0848 |
2.1534 |
3.4044 |
3.8754 |
C4 |
2.7826 |
2.4124 |
1.3972 |
|
1.3935 |
2.4076 |
4.2591 |
5.0563 |
4.8247 |
3.4061 |
2.1542 |
1.0851 |
2.1532 |
3.3959 |
C5 |
2.4173 |
2.7967 |
2.4217 |
1.3935 |
|
1.3916 |
3.7630 |
4.7968 |
4.0273 |
3.8811 |
3.4024 |
2.1500 |
1.0846 |
2.1549 |
C6 |
1.3976 |
2.4229 |
2.7887 |
2.4076 |
1.3916 |
| 2.4821 |
3.6126 |
2.6377 |
3.3963 |
3.8735 |
3.3908 |
2.1523 |
1.0867 |
C7 |
1.4766 |
2.4985 |
3.7682 |
4.2591 |
3.7630 |
2.4821 |
|
1.2131 |
1.1099 |
2.6903 |
4.6438 |
5.3443 |
4.6330 |
2.6807 |
O8 |
2.3862 |
2.8874 |
4.2721 |
5.0563 |
4.7968 |
3.6126 |
1.2131 |
| 2.0166 |
2.5898 |
4.9527 |
6.1245 |
5.7388 |
3.8933 |
H9 |
2.1885 |
3.4559 |
4.5996 |
4.8247 |
4.0273 |
2.6377 |
1.1099 |
2.0166 |
| 3.7813 |
5.5603 |
5.8898 |
4.7031 |
2.3632 |
H10 |
2.1431 |
1.0847 |
2.1631 |
3.4061 |
3.8811 |
3.3963 |
2.6903 |
2.5898 |
3.7813 |
| 2.4991 |
4.3038 |
4.9658 |
4.2862 |
H11 |
3.3971 |
2.1477 |
1.0848 |
2.1542 |
3.4024 |
3.8735 |
4.6438 |
4.9527 |
5.5603 |
2.4991 |
| 2.4776 |
4.2972 |
4.9602 |
H12 |
3.8677 |
3.3937 |
2.1534 |
1.0851 |
2.1500 |
3.3908 |
5.3443 |
6.1245 |
5.8898 |
4.3038 |
2.4776 |
| 2.4775 |
4.2929 |
H13 |
3.4016 |
3.8814 |
3.4044 |
2.1532 |
1.0846 |
2.1523 |
4.6330 |
5.7388 |
4.7031 |
4.9658 |
4.2972 |
2.4775 |
| 2.4858 |
H14 |
2.1524 |
3.4048 |
3.8754 |
3.3959 |
2.1549 |
1.0867 |
2.6807 |
3.8933 |
2.3632 |
4.2862 |
4.9602 |
4.2929 |
2.4858 |
|
Maximum atom distance is 6.1245Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.787 |
|
C1 |
C6 |
C5 |
120.140 |
C1 |
C7 |
O8 |
124.743 |
|
C2 |
C1 |
C6 |
120.020 |
C2 |
C1 |
C7 |
120.567 |
|
C2 |
C3 |
C4 |
120.018 |
C3 |
C4 |
C5 |
120.395 |
|
C4 |
C5 |
C6 |
119.639 |
C6 |
C1 |
C7 |
119.413 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
118.670 |
|
C1 |
C6 |
H14 |
119.559 |
C1 |
C7 |
H9 |
114.844 |
|
C2 |
C3 |
H11 |
120.068 |
C3 |
C2 |
H10 |
121.543 |
|
C3 |
C4 |
H12 |
119.804 |
C4 |
C3 |
H11 |
119.914 |
|
C4 |
C5 |
H13 |
120.144 |
C5 |
C4 |
H12 |
119.800 |
|
C5 |
C6 |
H14 |
120.301 |
C6 |
C5 |
H13 |
120.217 |
|
O8 |
C7 |
H9 |
120.414 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.