|
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 CH3NO2 (Methane, nitro-)
1A' CS Os out of place
1910171554
InChI=1S/CH3NO2/c1-2(3)4/h1H3 INChIKey=LYGJENNIWJXYER-UHFFFAOYSA-N
B3PW91/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0002 |
-1.3200 |
0.0000 |
|
-1.3200 |
0.0000 |
-0.0023 |
N2 |
-0.0097 |
0.1716 |
0.0000 |
|
0.1716 |
0.0000 |
-0.0094 |
H3 |
1.0532 |
-1.6244 |
0.0000 |
|
-1.6264 |
0.0000 |
1.0501 |
H4 |
-0.4946 |
-1.6622 |
0.9116 |
|
-1.6613 |
0.9116 |
-0.4978 |
H5 |
-0.4946 |
-1.6622 |
-0.9116 |
|
-1.6613 |
-0.9116 |
-0.4978 |
O6 |
0.0002 |
0.7292 |
-1.0849 |
|
0.7292 |
-1.0849 |
0.0016 |
O7 |
0.0002 |
0.7292 |
1.0849 |
|
0.7292 |
1.0849 |
0.0016 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
O6 |
O7 |
C1 |
|
1.4917 |
1.0961 |
1.0922 |
1.0922 |
2.3188 |
2.3188 |
N2 |
1.4917 |
| 2.0870 |
2.1045 |
2.1045 |
1.2199 |
1.2199 |
H3 |
1.0961 |
2.0870 |
| 1.7967 |
1.7967 |
2.7974 |
2.7974 |
H4 |
1.0922 |
2.1045 |
1.7967 |
| 1.8232 |
3.1544 |
2.4482 |
H5 |
1.0922 |
2.1045 |
1.7967 |
1.8232 |
| 2.4482 |
3.1544 |
O6 |
2.3188 |
1.2199 |
2.7974 |
3.1544 |
2.4482 |
| 2.1699 |
O7 |
2.3188 |
1.2199 |
2.7974 |
2.4482 |
3.1544 |
2.1699 |
|
Maximum atom distance is 3.1544Å
between atoms H4 and O6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
O6 |
117.197 |
|
C1 |
N2 |
O7 |
117.197 |
O6 |
N2 |
O7 |
125.589 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H3 |
106.503 |
|
N2 |
C1 |
H4 |
108.075 |
N2 |
C1 |
H5 |
108.075 |
|
H3 |
C1 |
H4 |
110.378 |
H3 |
C1 |
H5 |
110.378 |
|
H4 |
C1 |
H5 |
113.157 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.