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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
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 |
0.5952 |
0.0000 |
|
0.5516 |
-0.2235 |
0.0000 |
| C2 |
-1.0515 |
-0.3289 |
0.0000 |
|
-0.6998 |
-0.8510 |
0.0000 |
| C3 |
-0.7478 |
-1.6872 |
0.0000 |
|
-1.8446 |
-0.0594 |
0.0000 |
| C4 |
0.5894 |
-2.1114 |
0.0000 |
|
-1.7354 |
1.3393 |
0.0000 |
| C5 |
1.6294 |
-1.1791 |
0.0000 |
|
-0.4808 |
1.9529 |
0.0000 |
| C6 |
1.3332 |
0.1866 |
0.0000 |
|
0.6736 |
1.1655 |
0.0000 |
| N7 |
-0.2037 |
2.0377 |
0.0000 |
|
1.8121 |
-0.9541 |
0.0000 |
| O8 |
-1.3827 |
2.3781 |
0.0000 |
|
1.6847 |
-2.1746 |
0.0000 |
| H9 |
-2.0774 |
0.0309 |
0.0000 |
|
-0.7516 |
-1.9369 |
0.0000 |
| H10 |
-1.5500 |
-2.4234 |
0.0000 |
|
-2.8281 |
-0.5263 |
0.0000 |
| H11 |
0.8171 |
-3.1763 |
0.0000 |
|
-2.6369 |
1.9502 |
0.0000 |
| H12 |
2.6651 |
-1.5137 |
0.0000 |
|
-0.4019 |
3.0385 |
0.0000 |
| H13 |
2.1166 |
0.9426 |
0.0000 |
|
1.6685 |
1.6076 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3999 |
2.4017 |
2.7700 |
2.4089 |
1.3944 |
1.4569 |
2.2563 |
2.1526 |
3.3932 |
3.8590 |
3.3985 |
2.1449 |
| C2 |
1.3999 |
|
1.3918 |
2.4228 |
2.8125 |
2.4398 |
2.5139 |
2.7272 |
1.0871 |
2.1529 |
3.4058 |
3.9009 |
3.4137 |
| C3 |
2.4017 |
1.3918 |
|
1.4029 |
2.4309 |
2.8003 |
3.7645 |
4.1146 |
2.1725 |
1.0887 |
2.1602 |
3.4173 |
3.8885 |
| C4 |
2.7700 |
2.4228 |
1.4029 |
|
1.3966 |
2.4153 |
4.2242 |
4.9035 |
3.4207 |
2.1620 |
1.0890 |
2.1600 |
3.4145 |
| C5 |
2.4089 |
2.8125 |
2.4309 |
1.3966 |
|
1.3974 |
3.7025 |
4.6611 |
3.8992 |
3.4141 |
2.1561 |
1.0884 |
2.1769 |
| C6 |
1.3944 |
2.4398 |
2.8003 |
2.4153 |
1.3974 |
| 2.4060 |
3.4898 |
3.4141 |
3.8890 |
3.4023 |
2.1598 |
1.0887 |
| N7 |
1.4569 |
2.5139 |
3.7645 |
4.2242 |
3.7025 |
2.4060 |
|
1.2271 |
2.7455 |
4.6598 |
5.3131 |
4.5654 |
2.5657 |
| O8 |
2.2563 |
2.7272 |
4.1146 |
4.9035 |
4.6611 |
3.4898 |
1.2271 |
| 2.4479 |
4.8044 |
5.9742 |
5.6152 |
3.7822 |
| H9 |
2.1526 |
1.0871 |
2.1725 |
3.4207 |
3.8992 |
3.4141 |
2.7455 |
2.4479 |
| 2.5103 |
4.3202 |
4.9877 |
4.2919 |
| H10 |
3.3932 |
2.1529 |
1.0887 |
2.1620 |
3.4141 |
3.8890 |
4.6598 |
4.8044 |
2.5103 |
| 2.4839 |
4.3121 |
4.9772 |
| H11 |
3.8590 |
3.4058 |
2.1602 |
1.0890 |
2.1561 |
3.4023 |
5.3131 |
5.9742 |
4.3202 |
2.4839 |
| 2.4859 |
4.3190 |
| H12 |
3.3985 |
3.9009 |
3.4173 |
2.1600 |
1.0884 |
2.1598 |
4.5654 |
5.6152 |
4.9877 |
4.3121 |
2.4859 |
| 2.5168 |
| H13 |
2.1449 |
3.4137 |
3.8885 |
3.4145 |
2.1769 |
1.0887 |
2.5657 |
3.7822 |
4.2919 |
4.9772 |
4.3190 |
2.5168 |
|
Maximum atom distance is 5.9742Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
118.704 |
|
C1 |
C6 |
C5 |
119.275 |
|
C1 |
N7 |
O8 |
114.141 |
|
C2 |
C1 |
C6 |
121.653 |
|
C2 |
C1 |
N7 |
123.271 |
|
C2 |
C3 |
C4 |
120.202 |
|
C3 |
C4 |
C5 |
120.527 |
|
C4 |
C5 |
C6 |
119.638 |
|
C6 |
C1 |
N7 |
115.076 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.363 |
|
C1 |
C6 |
H13 |
118.978 |
|
C2 |
C3 |
H10 |
119.940 |
|
C3 |
C2 |
H9 |
121.933 |
|
C3 |
C4 |
H11 |
119.665 |
|
C4 |
C3 |
H10 |
119.858 |
|
C4 |
C5 |
H12 |
120.223 |
|
C5 |
C4 |
H11 |
119.808 |
|
C5 |
C6 |
H13 |
121.747 |
|
C6 |
C5 |
H12 |
120.138 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.