|
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 N(CH3)3 (Trimethylamine)
1A1 C3V
1910171554
InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N
B1B95/CEP-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3958 |
|
0.0000 |
0.0000 |
-0.3958 |
| C2 |
0.0000 |
1.3830 |
-0.0641 |
|
-0.0000 |
-1.3830 |
0.0641 |
| C3 |
1.1977 |
-0.6915 |
-0.0641 |
|
1.1977 |
0.6915 |
0.0641 |
| C4 |
-1.1977 |
-0.6915 |
-0.0641 |
|
-1.1977 |
0.6915 |
0.0641 |
| H5 |
0.0000 |
1.4759 |
-1.1754 |
|
-0.0000 |
-1.4759 |
1.1754 |
| H6 |
1.2782 |
-0.7380 |
-1.1754 |
|
1.2782 |
0.7380 |
1.1754 |
| H7 |
-1.2782 |
-0.7380 |
-1.1754 |
|
-1.2782 |
0.7380 |
1.1754 |
| H8 |
-0.8912 |
1.9072 |
0.3182 |
|
-0.8912 |
-1.9072 |
-0.3182 |
| H9 |
0.8912 |
1.9072 |
0.3182 |
|
0.8912 |
-1.9072 |
-0.3182 |
| H10 |
2.0973 |
-0.1818 |
0.3182 |
|
2.0973 |
0.1818 |
-0.3182 |
| H11 |
1.2060 |
-1.7254 |
0.3182 |
|
1.2060 |
1.7254 |
-0.3182 |
| H12 |
-1.2060 |
-1.7254 |
0.3182 |
|
-1.2060 |
1.7254 |
-0.3182 |
| H13 |
-2.0973 |
-0.1818 |
0.3182 |
|
-2.0973 |
0.1818 |
-0.3182 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4575 |
1.4575 |
1.4575 |
2.1557 |
2.1557 |
2.1557 |
2.1065 |
2.1065 |
2.1065 |
2.1065 |
2.1065 |
2.1065 |
| C2 |
1.4575 |
| 2.3955 |
2.3955 |
1.1152 |
2.7143 |
2.7143 |
1.1023 |
1.1023 |
2.6445 |
3.3560 |
3.3560 |
2.6445 |
| C3 |
1.4575 |
2.3955 |
| 2.3955 |
2.7143 |
1.1152 |
2.7143 |
3.3560 |
2.6445 |
1.1023 |
1.1023 |
2.6445 |
3.3560 |
| C4 |
1.4575 |
2.3955 |
2.3955 |
| 2.7143 |
2.7143 |
1.1152 |
2.6445 |
3.3560 |
3.3560 |
2.6445 |
1.1023 |
1.1023 |
| H5 |
2.1557 |
1.1152 |
2.7143 |
2.7143 |
| 2.5564 |
2.5564 |
1.7920 |
1.7920 |
3.0623 |
3.7328 |
3.7328 |
3.0623 |
| H6 |
2.1557 |
2.7143 |
1.1152 |
2.7143 |
2.5564 |
| 2.5564 |
3.7328 |
3.0623 |
1.7920 |
1.7920 |
3.0623 |
3.7328 |
| H7 |
2.1557 |
2.7143 |
2.7143 |
1.1152 |
2.5564 |
2.5564 |
| 3.0623 |
3.7328 |
3.7328 |
3.0623 |
1.7920 |
1.7920 |
| H8 |
2.1065 |
1.1023 |
3.3560 |
2.6445 |
1.7920 |
3.7328 |
3.0623 |
| 1.7825 |
3.6462 |
4.1945 |
3.6462 |
2.4121 |
| H9 |
2.1065 |
1.1023 |
2.6445 |
3.3560 |
1.7920 |
3.0623 |
3.7328 |
1.7825 |
| 2.4121 |
3.6462 |
4.1945 |
3.6462 |
| H10 |
2.1065 |
2.6445 |
1.1023 |
3.3560 |
3.0623 |
1.7920 |
3.7328 |
3.6462 |
2.4121 |
| 1.7825 |
3.6462 |
4.1945 |
| H11 |
2.1065 |
3.3560 |
1.1023 |
2.6445 |
3.7328 |
1.7920 |
3.0623 |
4.1945 |
3.6462 |
1.7825 |
| 2.4121 |
3.6462 |
| H12 |
2.1065 |
3.3560 |
2.6445 |
1.1023 |
3.7328 |
3.0623 |
1.7920 |
3.6462 |
4.1945 |
3.6462 |
2.4121 |
| 1.7825 |
| H13 |
2.1065 |
2.6445 |
3.3560 |
1.1023 |
3.0623 |
3.7328 |
1.7920 |
2.4121 |
3.6462 |
4.1945 |
3.6462 |
1.7825 |
|
Maximum atom distance is 4.1945Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
110.527 |
|
C2 |
N1 |
C4 |
110.527 |
|
C3 |
N1 |
C4 |
110.527 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.174 |
|
N1 |
C2 |
H8 |
109.983 |
|
N1 |
C2 |
H9 |
109.983 |
|
N1 |
C3 |
H6 |
113.174 |
|
N1 |
C3 |
H10 |
109.983 |
|
N1 |
C3 |
H11 |
109.983 |
|
N1 |
C4 |
H7 |
113.174 |
|
N1 |
C4 |
H12 |
109.983 |
|
N1 |
C4 |
H13 |
109.983 |
|
H5 |
C2 |
H8 |
107.819 |
|
H5 |
C2 |
H9 |
107.819 |
|
H6 |
C3 |
H10 |
107.819 |
|
H6 |
C3 |
H11 |
107.819 |
|
H7 |
C4 |
H12 |
107.819 |
|
H7 |
C4 |
H13 |
107.819 |
|
H8 |
C2 |
H9 |
107.895 |
|
H10 |
C3 |
H11 |
107.895 |
|
H12 |
C4 |
H13 |
107.895 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.