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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3PHCH3 (dimethylphosphine)
1A' CS
1910171554
InChI=1S/C2H7P/c1-3-2/h3H,1-2H3 INChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
-0.0395 |
-0.6847 |
0.0000 |
|
-0.0345 |
-0.6838 |
-0.0395 |
| H2 |
1.3843 |
-0.9464 |
0.0000 |
|
-0.0477 |
-0.9452 |
1.3843 |
| C3 |
-0.0395 |
0.5451 |
1.4577 |
|
1.4833 |
0.4709 |
-0.0395 |
| C4 |
-0.0395 |
0.5451 |
-1.4577 |
|
-1.4283 |
0.6179 |
-0.0395 |
| H5 |
-1.0382 |
0.9846 |
1.5535 |
|
1.6012 |
0.9050 |
-1.0382 |
| H6 |
-1.0382 |
0.9846 |
-1.5535 |
|
-1.5019 |
1.0617 |
-1.0382 |
| H7 |
0.1852 |
0.0045 |
2.3838 |
|
2.3810 |
-0.1156 |
0.1852 |
| H8 |
0.1852 |
0.0045 |
-2.3838 |
|
-2.3805 |
0.1247 |
0.1852 |
| H9 |
0.6935 |
1.3489 |
1.3259 |
|
1.3923 |
1.2804 |
0.6935 |
| H10 |
0.6935 |
1.3489 |
-1.3259 |
|
-1.2563 |
1.4141 |
0.6935 |
Atom - Atom Distances (Å)
| |
P1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| P1 |
| 1.4476 |
1.9071 |
1.9071 |
2.4895 |
2.4895 |
2.4916 |
2.4916 |
2.5360 |
2.5360 |
| H2 |
1.4476 |
| 2.5252 |
2.5252 |
3.4657 |
3.4657 |
2.8328 |
2.8328 |
2.7393 |
2.7393 |
| C3 |
1.9071 |
2.5252 |
| 2.9154 |
1.0954 |
3.2028 |
1.0956 |
3.8858 |
1.0958 |
2.9886 |
| C4 |
1.9071 |
2.5252 |
2.9154 |
| 3.2028 |
1.0954 |
3.8858 |
1.0956 |
2.9886 |
1.0958 |
| H5 |
2.4895 |
3.4657 |
1.0954 |
3.2028 |
| 3.1070 |
1.7739 |
4.2379 |
1.7842 |
3.3798 |
| H6 |
2.4895 |
3.4657 |
3.2028 |
1.0954 |
3.1070 |
| 4.2379 |
1.7739 |
3.3798 |
1.7842 |
| H7 |
2.4916 |
2.8328 |
1.0956 |
3.8858 |
1.7739 |
4.2379 |
| 4.7676 |
1.7846 |
3.9784 |
| H8 |
2.4916 |
2.8328 |
3.8858 |
1.0956 |
4.2379 |
1.7739 |
4.7676 |
| 3.9784 |
1.7846 |
| H9 |
2.5360 |
2.7393 |
1.0958 |
2.9886 |
1.7842 |
3.3798 |
1.7846 |
3.9784 |
| 2.6519 |
| H10 |
2.5360 |
2.7393 |
2.9886 |
1.0958 |
3.3798 |
1.7842 |
3.9784 |
1.7846 |
2.6519 |
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Maximum atom distance is 4.7676Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
P1 |
C4 |
99.694 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
P1 |
C3 |
H5 |
109.002 |
|
P1 |
C3 |
H7 |
109.144 |
|
P1 |
C3 |
H9 |
112.405 |
|
P1 |
C4 |
H6 |
109.002 |
|
P1 |
C4 |
H8 |
109.144 |
|
P1 |
C4 |
H10 |
112.405 |
|
H2 |
P1 |
C3 |
96.694 |
|
H2 |
P1 |
C4 |
96.694 |
|
H5 |
C3 |
H7 |
108.120 |
|
H5 |
C3 |
H9 |
109.029 |
|
H6 |
C4 |
H8 |
108.120 |
|
H6 |
C4 |
H10 |
109.029 |
|
H7 |
C3 |
H9 |
109.048 |
|
H8 |
C4 |
H10 |
109.048 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.