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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 C6H5NO (nitrosobenzene)
1A' CS
1910171554
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H INChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N
TPSSh/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 |
0.5989 |
0.0000 |
|
0.5541 |
-0.2272 |
0.0000 |
| C2 |
-1.0601 |
-0.3232 |
0.0000 |
|
-0.7012 |
-0.8583 |
0.0000 |
| C3 |
-0.7671 |
-1.6830 |
0.0000 |
|
-1.8483 |
-0.0714 |
0.0000 |
| C4 |
0.5700 |
-2.1163 |
0.0000 |
|
-1.7419 |
1.3302 |
0.0000 |
| C5 |
1.6207 |
-1.1920 |
0.0000 |
|
-0.4881 |
1.9517 |
0.0000 |
| C6 |
1.3355 |
0.1748 |
0.0000 |
|
0.6684 |
1.1693 |
0.0000 |
| N7 |
-0.1832 |
2.0276 |
0.0000 |
|
1.8065 |
-0.9387 |
0.0000 |
| O8 |
-1.3524 |
2.4011 |
0.0000 |
|
1.7087 |
-2.1621 |
0.0000 |
| H9 |
-2.0797 |
0.0485 |
0.0000 |
|
-0.7441 |
-1.9427 |
0.0000 |
| H10 |
-1.5706 |
-2.4136 |
0.0000 |
|
-2.8290 |
-0.5377 |
0.0000 |
| H11 |
0.7885 |
-3.1803 |
0.0000 |
|
-2.6435 |
1.9359 |
0.0000 |
| H12 |
2.6499 |
-1.5369 |
0.0000 |
|
-0.4168 |
3.0348 |
0.0000 |
| H13 |
2.1203 |
0.9254 |
0.0000 |
|
1.6605 |
1.6108 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4050 |
2.4074 |
2.7743 |
2.4153 |
1.4012 |
1.4404 |
2.2533 |
2.1513 |
3.3973 |
3.8605 |
3.4034 |
2.1453 |
| C2 |
1.4050 |
|
1.3910 |
2.4233 |
2.8180 |
2.4468 |
2.5090 |
2.7400 |
1.0852 |
2.1518 |
3.4029 |
3.9035 |
3.4168 |
| C3 |
2.4074 |
1.3910 |
|
1.4056 |
2.4378 |
2.8058 |
3.7563 |
4.1259 |
2.1728 |
1.0860 |
2.1591 |
3.4202 |
3.8912 |
| C4 |
2.7743 |
2.4233 |
1.4056 |
|
1.3993 |
2.4156 |
4.2118 |
4.9095 |
3.4216 |
2.1612 |
1.0862 |
2.1591 |
3.4140 |
| C5 |
2.4153 |
2.8180 |
2.4378 |
1.3993 |
|
1.3963 |
3.6905 |
4.6636 |
3.9028 |
3.4171 |
2.1554 |
1.0855 |
2.1755 |
| C6 |
1.4012 |
2.4468 |
2.8058 |
2.4156 |
1.3963 |
| 2.3956 |
3.4901 |
3.4175 |
3.8917 |
3.3994 |
2.1581 |
1.0860 |
| N7 |
1.4404 |
2.5090 |
3.7563 |
4.2118 |
3.6905 |
2.3956 |
|
1.2274 |
2.7411 |
4.6528 |
5.2977 |
4.5532 |
2.5537 |
| O8 |
2.2533 |
2.7400 |
4.1259 |
4.9095 |
4.6636 |
3.4901 |
1.2274 |
| 2.4625 |
4.8197 |
5.9779 |
5.6148 |
3.7733 |
| H9 |
2.1513 |
1.0852 |
2.1728 |
3.4216 |
3.9028 |
3.4175 |
2.7411 |
2.4625 |
| 2.5142 |
4.3187 |
4.9882 |
4.2906 |
| H10 |
3.3973 |
2.1518 |
1.0860 |
2.1612 |
3.4171 |
3.8917 |
4.6528 |
4.8197 |
2.5142 |
| 2.4805 |
4.3106 |
4.9772 |
| H11 |
3.8605 |
3.4029 |
2.1591 |
1.0862 |
2.1554 |
3.3994 |
5.2977 |
5.9779 |
4.3187 |
2.4805 |
| 2.4831 |
4.3163 |
| H12 |
3.4034 |
3.9035 |
3.4202 |
2.1591 |
1.0855 |
2.1581 |
4.5532 |
5.6148 |
4.9882 |
4.3106 |
2.4831 |
| 2.5185 |
| H13 |
2.1453 |
3.4168 |
3.8912 |
3.4140 |
2.1755 |
1.0860 |
2.5537 |
3.7733 |
4.2906 |
4.9772 |
4.3163 |
2.5185 |
|
Maximum atom distance is 5.9779Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.858 |
|
C1 |
C6 |
C5 |
119.401 |
|
C1 |
N7 |
O8 |
115.029 |
|
C2 |
C1 |
C6 |
121.368 |
|
C2 |
C1 |
N7 |
123.708 |
|
C2 |
C3 |
C4 |
120.110 |
|
C3 |
C4 |
C5 |
120.708 |
|
C4 |
C5 |
C6 |
119.553 |
|
C6 |
C1 |
N7 |
114.924 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.955 |
|
C1 |
C6 |
H13 |
118.665 |
|
C2 |
C3 |
H10 |
120.120 |
|
C3 |
C2 |
H9 |
122.187 |
|
C3 |
C4 |
H11 |
119.553 |
|
C4 |
C3 |
H10 |
119.770 |
|
C4 |
C5 |
H12 |
120.137 |
|
C5 |
C4 |
H11 |
119.738 |
|
C5 |
C6 |
H13 |
121.933 |
|
C6 |
C5 |
H12 |
120.310 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.