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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 (nitrosobenzene)
1A' CS
1910171554
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H INChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N
MP2=FULL/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 |
0.5956 |
0.0000 |
|
0.5507 |
-0.2269 |
0.0000 |
| C2 |
-1.0582 |
-0.3216 |
0.0000 |
|
-0.7004 |
-0.8559 |
0.0000 |
| C3 |
-0.7600 |
-1.6807 |
0.0000 |
|
-1.8435 |
-0.0624 |
0.0000 |
| C4 |
0.5730 |
-2.1149 |
0.0000 |
|
-1.7372 |
1.3354 |
0.0000 |
| C5 |
1.6185 |
-1.1881 |
0.0000 |
|
-0.4820 |
1.9490 |
0.0000 |
| C6 |
1.3334 |
0.1775 |
0.0000 |
|
0.6720 |
1.1652 |
0.0000 |
| N7 |
-0.1770 |
2.0255 |
0.0000 |
|
1.8054 |
-0.9352 |
0.0000 |
| O8 |
-1.3644 |
2.3951 |
0.0000 |
|
1.6948 |
-2.1739 |
0.0000 |
| H9 |
-2.0775 |
0.0390 |
0.0000 |
|
-0.7553 |
-1.9357 |
0.0000 |
| H10 |
-1.5612 |
-2.4079 |
0.0000 |
|
-2.8210 |
-0.5263 |
0.0000 |
| H11 |
0.7924 |
-3.1746 |
0.0000 |
|
-2.6334 |
1.9419 |
0.0000 |
| H12 |
2.6451 |
-1.5287 |
0.0000 |
|
-0.4058 |
3.0280 |
0.0000 |
| H13 |
2.1152 |
0.9258 |
0.0000 |
|
1.6617 |
1.6031 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4004 |
2.3999 |
2.7705 |
2.4086 |
1.3974 |
1.4408 |
2.2583 |
2.1507 |
3.3850 |
3.8526 |
3.3926 |
2.1408 |
| C2 |
1.4004 |
|
1.3915 |
2.4242 |
2.8134 |
2.4431 |
2.5071 |
2.7339 |
1.0812 |
2.1461 |
3.4006 |
3.8951 |
3.4098 |
| C3 |
2.3999 |
1.3915 |
|
1.4019 |
2.4289 |
2.7991 |
3.7519 |
4.1204 |
2.1664 |
1.0820 |
2.1543 |
3.4085 |
3.8808 |
| C4 |
2.7705 |
2.4242 |
1.4019 |
|
1.3971 |
2.4152 |
4.2078 |
4.9086 |
3.4153 |
2.1543 |
1.0821 |
2.1534 |
3.4094 |
| C5 |
2.4086 |
2.8134 |
2.4289 |
1.3971 |
|
1.3950 |
3.6812 |
4.6623 |
3.8943 |
3.4057 |
2.1514 |
1.0817 |
2.1715 |
| C6 |
1.3974 |
2.4431 |
2.7991 |
2.4152 |
1.3950 |
| 2.3868 |
3.4923 |
3.4136 |
3.8811 |
3.3954 |
2.1521 |
1.0822 |
| N7 |
1.4408 |
2.5071 |
3.7519 |
4.2078 |
3.6812 |
2.3868 |
|
1.2436 |
2.7492 |
4.6445 |
5.2897 |
4.5384 |
2.5424 |
| O8 |
2.2583 |
2.7339 |
4.1204 |
4.9086 |
4.6623 |
3.4923 |
1.2436 |
| 2.4616 |
4.8070 |
5.9727 |
5.6101 |
3.7772 |
| H9 |
2.1507 |
1.0812 |
2.1664 |
3.4153 |
3.8943 |
3.4136 |
2.7492 |
2.4616 |
| 2.5008 |
4.3085 |
4.9760 |
4.2854 |
| H10 |
3.3850 |
2.1461 |
1.0820 |
2.1543 |
3.4057 |
3.8811 |
4.6445 |
4.8070 |
2.5008 |
| 2.4753 |
4.2973 |
4.9628 |
| H11 |
3.8526 |
3.4006 |
2.1543 |
1.0821 |
2.1514 |
3.3954 |
5.2897 |
5.9727 |
4.3085 |
2.4753 |
| 2.4782 |
4.3084 |
| H12 |
3.3926 |
3.8951 |
3.4085 |
2.1534 |
1.0817 |
2.1521 |
4.5384 |
5.6101 |
4.9760 |
4.2973 |
2.4782 |
| 2.5110 |
| H13 |
2.1408 |
3.4098 |
3.8808 |
3.4094 |
2.1715 |
1.0822 |
2.5424 |
3.7772 |
4.2854 |
4.9628 |
4.3084 |
2.5110 |
|
Maximum atom distance is 5.9727Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.542 |
|
C1 |
C6 |
C5 |
119.206 |
|
C1 |
N7 |
O8 |
114.343 |
|
C2 |
C1 |
C6 |
121.669 |
|
C2 |
C1 |
N7 |
123.862 |
|
C2 |
C3 |
C4 |
120.417 |
|
C3 |
C4 |
C5 |
120.402 |
|
C4 |
C5 |
C6 |
119.764 |
|
C6 |
C1 |
N7 |
114.468 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.598 |
|
C1 |
C6 |
H13 |
118.843 |
|
C2 |
C3 |
H10 |
119.847 |
|
C3 |
C2 |
H9 |
121.860 |
|
C3 |
C4 |
H11 |
119.735 |
|
C4 |
C3 |
H10 |
119.736 |
|
C4 |
C5 |
H12 |
120.090 |
|
C5 |
C4 |
H11 |
119.863 |
|
C5 |
C6 |
H13 |
121.951 |
|
C6 |
C5 |
H12 |
120.146 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.