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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
B2PLYP/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5707 |
0.0000 |
|
0.5285 |
0.2153 |
0.0000 |
C2 |
-1.0395 |
-0.3635 |
0.0000 |
|
0.0555 |
-1.0998 |
0.0000 |
C3 |
-0.7480 |
-1.7186 |
0.0000 |
|
-1.3094 |
-1.3411 |
0.0000 |
C4 |
0.5799 |
-2.1472 |
0.0000 |
|
-2.2073 |
-0.2730 |
0.0000 |
C5 |
1.6178 |
-1.2207 |
0.0000 |
|
-1.7408 |
1.0377 |
0.0000 |
C6 |
1.3262 |
0.1384 |
0.0000 |
|
-0.3722 |
1.2804 |
0.0000 |
C7 |
-0.2920 |
2.0188 |
0.0000 |
|
1.9798 |
0.4912 |
0.0000 |
O8 |
-1.4044 |
2.5007 |
0.0000 |
|
2.8457 |
-0.3572 |
0.0000 |
H9 |
0.6038 |
2.6685 |
0.0000 |
|
2.2435 |
1.5659 |
0.0000 |
H10 |
-2.0585 |
-0.0047 |
0.0000 |
|
0.7723 |
-1.9081 |
0.0000 |
H11 |
-1.5481 |
-2.4447 |
0.0000 |
|
-1.6800 |
-2.3560 |
0.0000 |
H12 |
0.8033 |
-3.2046 |
0.0000 |
|
-3.2709 |
-0.4650 |
0.0000 |
H13 |
2.6444 |
-1.5568 |
0.0000 |
|
-2.4394 |
1.8617 |
0.0000 |
H14 |
2.1245 |
0.8693 |
0.0000 |
|
0.0036 |
2.2955 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3976 |
2.4084 |
2.7791 |
2.4137 |
1.3949 |
1.4773 |
2.3869 |
2.1830 |
2.1374 |
3.3895 |
3.8598 |
3.3940 |
2.1454 |
C2 |
1.3976 |
|
1.3861 |
2.4091 |
2.7921 |
2.4184 |
2.4969 |
2.8873 |
3.4487 |
1.0803 |
2.1424 |
3.3864 |
3.8724 |
3.3957 |
C3 |
2.4084 |
1.3861 |
|
1.3953 |
2.4176 |
2.7840 |
3.7651 |
4.2700 |
4.5906 |
2.1575 |
1.0804 |
2.1482 |
3.3963 |
3.8663 |
C4 |
2.7791 |
2.4091 |
1.3953 |
|
1.3913 |
2.4044 |
4.2563 |
5.0537 |
4.8158 |
3.3987 |
2.1487 |
1.0808 |
2.1473 |
3.3890 |
C5 |
2.4137 |
2.7921 |
2.4176 |
1.3913 |
|
1.3900 |
3.7606 |
4.7939 |
4.0192 |
3.8721 |
3.3943 |
2.1447 |
1.0803 |
2.1505 |
C6 |
1.3949 |
2.4184 |
2.7840 |
2.4044 |
1.3900 |
| 2.4809 |
3.6107 |
2.6312 |
3.3877 |
3.8645 |
3.3837 |
2.1474 |
1.0823 |
C7 |
1.4773 |
2.4969 |
3.7651 |
4.2563 |
3.7606 |
2.4809 |
|
1.2122 |
1.1066 |
2.6861 |
4.6369 |
5.3371 |
4.6269 |
2.6760 |
O8 |
2.3869 |
2.8873 |
4.2700 |
5.0537 |
4.7939 |
3.6107 |
1.2122 |
| 2.0152 |
2.5893 |
4.9474 |
6.1176 |
5.7320 |
3.8877 |
H9 |
2.1830 |
3.4487 |
4.5906 |
4.8158 |
4.0192 |
2.6312 |
1.1066 |
2.0152 |
| 3.7727 |
5.5475 |
5.8765 |
4.6922 |
2.3558 |
H10 |
2.1374 |
1.0803 |
2.1575 |
3.3987 |
3.8721 |
3.3877 |
2.6861 |
2.5893 |
3.7727 |
| 2.4928 |
4.2930 |
4.9524 |
4.2733 |
H11 |
3.3895 |
2.1424 |
1.0804 |
2.1487 |
3.3943 |
3.8645 |
4.6369 |
4.9474 |
5.5475 |
2.4928 |
| 2.4712 |
4.2855 |
4.9468 |
H12 |
3.8598 |
3.3864 |
2.1482 |
1.0808 |
2.1447 |
3.3837 |
5.3371 |
6.1176 |
5.8765 |
4.2930 |
2.4712 |
| 2.4709 |
4.2828 |
H13 |
3.3940 |
3.8724 |
3.3963 |
2.1473 |
1.0803 |
2.1474 |
4.6269 |
5.7320 |
4.6922 |
4.9524 |
4.2855 |
2.4709 |
| 2.4812 |
H14 |
2.1454 |
3.3957 |
3.8663 |
3.3890 |
2.1505 |
1.0823 |
2.6760 |
3.8877 |
2.3558 |
4.2733 |
4.9468 |
4.2828 |
2.4812 |
|
Maximum atom distance is 6.1176Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.806 |
|
C1 |
C6 |
C5 |
120.161 |
C1 |
C7 |
O8 |
124.821 |
|
C2 |
C1 |
C6 |
120.001 |
C2 |
C1 |
C7 |
120.544 |
|
C2 |
C3 |
C4 |
120.030 |
C3 |
C4 |
C5 |
120.355 |
|
C4 |
C5 |
C6 |
119.649 |
C6 |
C1 |
C7 |
119.455 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
118.654 |
|
C1 |
C6 |
H14 |
119.467 |
C1 |
C7 |
H9 |
114.549 |
|
C2 |
C3 |
H11 |
120.083 |
C3 |
C2 |
H10 |
121.541 |
|
C3 |
C4 |
H12 |
119.820 |
C4 |
C3 |
H11 |
119.888 |
|
C4 |
C5 |
H13 |
120.118 |
C5 |
C4 |
H12 |
119.825 |
|
C5 |
C6 |
H14 |
120.372 |
C6 |
C5 |
H13 |
120.234 |
|
O8 |
C7 |
H9 |
120.630 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.