|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C6H5OCH3 (Anisole)
1A' CS
1910171554
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 INChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5276 |
0.0000 |
|
0.4599 |
-0.2587 |
0.0000 |
| C2 |
0.9348 |
-0.5110 |
0.0000 |
|
0.0129 |
1.0652 |
0.0000 |
| C3 |
0.4822 |
-1.8380 |
0.0000 |
|
-1.3656 |
1.3213 |
0.0000 |
| C4 |
-0.8782 |
-2.1331 |
0.0000 |
|
-2.2897 |
0.2803 |
0.0000 |
| C5 |
-1.8054 |
-1.0818 |
0.0000 |
|
-1.8280 |
-1.0432 |
0.0000 |
| C6 |
-1.3736 |
0.2395 |
0.0000 |
|
-0.4647 |
-1.3147 |
0.0000 |
| O7 |
0.3132 |
1.8643 |
0.0000 |
|
1.7784 |
-0.6410 |
0.0000 |
| C8 |
1.6935 |
2.2093 |
0.0000 |
|
2.7558 |
0.3929 |
0.0000 |
| H9 |
2.0027 |
-0.3131 |
0.0000 |
|
0.7090 |
1.8990 |
0.0000 |
| H10 |
1.2145 |
-2.6445 |
0.0000 |
|
-1.7095 |
2.3550 |
0.0000 |
| H11 |
-1.2180 |
-3.1671 |
0.0000 |
|
-3.3575 |
0.4911 |
0.0000 |
| H12 |
-2.8734 |
-1.2956 |
0.0000 |
|
-2.5379 |
-1.8692 |
0.0000 |
| H13 |
-2.0766 |
1.0699 |
0.0000 |
|
-0.0856 |
-2.3344 |
0.0000 |
| H14 |
1.7227 |
3.3015 |
0.0000 |
|
3.7221 |
-0.1171 |
0.0000 |
| H15 |
2.2019 |
1.8297 |
0.8967 |
|
2.6742 |
1.0221 |
0.8967 |
| H16 |
2.2019 |
1.8297 |
-0.8967 |
|
2.6742 |
1.0221 |
-0.8967 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
| C1 |
|
1.3973 |
2.4143 |
2.8019 |
2.4186 |
1.4035 |
1.3729 |
2.3866 |
2.1720 |
3.3967 |
3.8903 |
3.4030 |
2.1463 |
3.2653 |
2.7107 |
2.7107 |
| C2 |
1.3973 |
|
1.4021 |
2.4327 |
2.7989 |
2.4273 |
2.4553 |
2.8241 |
1.0862 |
2.1518 |
3.4189 |
3.8882 |
3.4011 |
3.8931 |
2.8087 |
2.8087 |
| C3 |
2.4143 |
1.4021 |
|
1.3920 |
2.4093 |
2.7857 |
3.7062 |
4.2247 |
2.1535 |
1.0894 |
2.1580 |
3.3991 |
3.8734 |
5.2871 |
4.1489 |
4.1489 |
| C4 |
2.8019 |
2.4327 |
1.3920 |
|
1.4017 |
2.4238 |
4.1711 |
5.0467 |
3.4077 |
2.1544 |
1.0884 |
2.1638 |
3.4198 |
6.0249 |
5.0985 |
5.0985 |
| C5 |
2.4186 |
2.7989 |
2.4093 |
1.4017 |
|
1.3901 |
3.6287 |
4.8034 |
3.8849 |
3.4003 |
2.1664 |
1.0892 |
2.1687 |
5.6268 |
5.0338 |
5.0338 |
| C6 |
1.4035 |
2.4273 |
2.7857 |
2.4238 |
1.3901 |
| 2.3421 |
3.6451 |
3.4213 |
3.8751 |
3.4101 |
2.1462 |
1.0880 |
4.3546 |
4.0146 |
4.0146 |
| O7 |
1.3729 |
2.4553 |
3.7062 |
4.1711 |
3.6287 |
2.3421 |
|
1.4227 |
2.7560 |
4.5980 |
5.2592 |
4.4877 |
2.5184 |
2.0130 |
2.0910 |
2.0910 |
| C8 |
2.3866 |
2.8241 |
4.2247 |
5.0467 |
4.8034 |
3.6451 |
1.4227 |
| 2.5413 |
4.8774 |
6.1140 |
5.7568 |
3.9385 |
1.0926 |
1.0985 |
1.0985 |
| H9 |
2.1720 |
1.0862 |
2.1535 |
3.4077 |
3.8849 |
3.4213 |
2.7560 |
2.5413 |
| 2.4611 |
4.3033 |
4.9742 |
4.3074 |
3.6254 |
2.3313 |
2.3313 |
| H10 |
3.3967 |
2.1518 |
1.0894 |
2.1544 |
3.4003 |
3.8751 |
4.5980 |
4.8774 |
2.4611 |
| 2.4880 |
4.3047 |
4.9627 |
5.9677 |
4.6688 |
4.6688 |
| H11 |
3.8903 |
3.4189 |
2.1580 |
1.0884 |
2.1664 |
3.4101 |
5.2592 |
6.1140 |
4.3033 |
2.4880 |
| 2.4985 |
4.3231 |
7.1056 |
6.1210 |
6.1210 |
| H12 |
3.4030 |
3.8882 |
3.3991 |
2.1638 |
1.0892 |
2.1462 |
4.4877 |
5.7568 |
4.9742 |
4.3047 |
2.4985 |
| 2.4961 |
6.5006 |
6.0275 |
6.0275 |
| H13 |
2.1463 |
3.4011 |
3.8734 |
3.4198 |
2.1687 |
1.0880 |
2.5184 |
3.9385 |
4.3074 |
4.9627 |
4.3231 |
2.4961 |
| 4.4062 |
4.4370 |
4.4370 |
| H14 |
3.2653 |
3.8931 |
5.2871 |
6.0249 |
5.6268 |
4.3546 |
2.0130 |
1.0926 |
3.6254 |
5.9677 |
7.1056 |
6.5006 |
4.4062 |
| 1.7888 |
1.7888 |
| H15 |
2.7107 |
2.8087 |
4.1489 |
5.0985 |
5.0338 |
4.0146 |
2.0910 |
1.0985 |
2.3313 |
4.6688 |
6.1210 |
6.0275 |
4.4370 |
1.7888 |
| 1.7934 |
| H16 |
2.7107 |
2.8087 |
4.1489 |
5.0985 |
5.0338 |
4.0146 |
2.0910 |
1.0985 |
2.3313 |
4.6688 |
6.1210 |
6.0275 |
4.4370 |
1.7888 |
1.7934 |
|
Maximum atom distance is 7.1056Å
between atoms H11 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.180 |
|
C1 |
C6 |
C5 |
119.939 |
|
C1 |
O7 |
C8 |
117.221 |
|
C2 |
C1 |
C6 |
120.142 |
|
C2 |
C1 |
O7 |
124.826 |
|
C2 |
C3 |
C4 |
121.069 |
|
C3 |
C4 |
C5 |
119.173 |
|
C4 |
C5 |
C6 |
120.496 |
|
C6 |
C1 |
O7 |
115.032 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
121.487 |
|
C1 |
C6 |
H13 |
118.407 |
|
C2 |
C3 |
H10 |
118.924 |
|
C3 |
C2 |
H9 |
119.332 |
|
C3 |
C4 |
H11 |
120.426 |
|
C4 |
C3 |
H10 |
120.006 |
|
C4 |
C5 |
H12 |
120.088 |
|
C5 |
C4 |
H11 |
120.401 |
|
C5 |
C6 |
H13 |
121.654 |
|
C6 |
C5 |
H12 |
119.415 |
|
O7 |
C8 |
H14 |
105.565 |
|
O7 |
C8 |
H15 |
111.422 |
|
O7 |
C8 |
H16 |
111.422 |
|
H14 |
C8 |
H15 |
109.455 |
|
H14 |
C8 |
H16 |
109.455 |
|
H15 |
C8 |
H16 |
109.433 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.