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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 N(CH3)3 (Trimethylamine)
1A1 C3V
1910171554
InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3812 |
|
0.0000 |
0.0000 |
-0.3812 |
| C2 |
0.0000 |
1.3883 |
-0.0622 |
|
1.3883 |
-0.0000 |
0.0622 |
| C3 |
1.2023 |
-0.6942 |
-0.0622 |
|
-0.6942 |
1.2023 |
0.0622 |
| C4 |
-1.2023 |
-0.6942 |
-0.0622 |
|
-0.6942 |
-1.2023 |
0.0622 |
| H5 |
0.0000 |
1.5009 |
-1.1743 |
|
1.5009 |
-0.0000 |
1.1743 |
| H6 |
1.2998 |
-0.7505 |
-1.1743 |
|
-0.7505 |
1.2998 |
1.1743 |
| H7 |
-1.2998 |
-0.7505 |
-1.1743 |
|
-0.7505 |
-1.2998 |
1.1743 |
| H8 |
-0.8924 |
1.9047 |
0.3291 |
|
1.9047 |
-0.8924 |
-0.3291 |
| H9 |
0.8924 |
1.9047 |
0.3291 |
|
1.9047 |
0.8924 |
-0.3291 |
| H10 |
2.0958 |
-0.1795 |
0.3291 |
|
-0.1795 |
2.0958 |
-0.3291 |
| H11 |
1.2033 |
-1.7252 |
0.3291 |
|
-1.7252 |
1.2033 |
-0.3291 |
| H12 |
-1.2033 |
-1.7252 |
0.3291 |
|
-1.7252 |
-1.2033 |
-0.3291 |
| H13 |
-2.0958 |
-0.1795 |
0.3291 |
|
-0.1795 |
-2.0958 |
-0.3291 |
| X14 |
0.0000 |
0.0000 |
1.3812 |
|
0.0000 |
0.0000 |
-1.3812 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4574 |
1.4574 |
1.4574 |
2.1616 |
2.1616 |
2.1616 |
2.1041 |
2.1041 |
2.1041 |
2.1041 |
2.1041 |
2.1041 |
1.0000 |
| C2 |
1.4574 |
| 2.4046 |
2.4046 |
1.1178 |
2.7387 |
2.7387 |
1.1028 |
1.1028 |
2.6464 |
3.3608 |
3.3608 |
2.6464 |
2.0027 |
| C3 |
1.4574 |
2.4046 |
| 2.4046 |
2.7387 |
1.1178 |
2.7387 |
3.3608 |
2.6464 |
1.1028 |
1.1028 |
2.6464 |
3.3608 |
2.0027 |
| C4 |
1.4574 |
2.4046 |
2.4046 |
| 2.7387 |
2.7387 |
1.1178 |
2.6464 |
3.3608 |
3.3608 |
2.6464 |
1.1028 |
1.1028 |
2.0027 |
| H5 |
2.1616 |
1.1178 |
2.7387 |
2.7387 |
| 2.5997 |
2.5997 |
1.7944 |
1.7944 |
3.0784 |
3.7572 |
3.7572 |
3.0784 |
2.9637 |
| H6 |
2.1616 |
2.7387 |
1.1178 |
2.7387 |
2.5997 |
| 2.5997 |
3.7572 |
3.0784 |
1.7944 |
1.7944 |
3.0784 |
3.7572 |
2.9637 |
| H7 |
2.1616 |
2.7387 |
2.7387 |
1.1178 |
2.5997 |
2.5997 |
| 3.0784 |
3.7572 |
3.7572 |
3.0784 |
1.7944 |
1.7944 |
2.9637 |
| H8 |
2.1041 |
1.1028 |
3.3608 |
2.6464 |
1.7944 |
3.7572 |
3.0784 |
| 1.7848 |
3.6433 |
4.1915 |
3.6433 |
2.4067 |
2.3519 |
| H9 |
2.1041 |
1.1028 |
2.6464 |
3.3608 |
1.7944 |
3.0784 |
3.7572 |
1.7848 |
| 2.4067 |
3.6433 |
4.1915 |
3.6433 |
2.3519 |
| H10 |
2.1041 |
2.6464 |
1.1028 |
3.3608 |
3.0784 |
1.7944 |
3.7572 |
3.6433 |
2.4067 |
| 1.7848 |
3.6433 |
4.1915 |
2.3519 |
| H11 |
2.1041 |
3.3608 |
1.1028 |
2.6464 |
3.7572 |
1.7944 |
3.0784 |
4.1915 |
3.6433 |
1.7848 |
| 2.4067 |
3.6433 |
2.3519 |
| H12 |
2.1041 |
3.3608 |
2.6464 |
1.1028 |
3.7572 |
3.0784 |
1.7944 |
3.6433 |
4.1915 |
3.6433 |
2.4067 |
| 1.7848 |
2.3519 |
| H13 |
2.1041 |
2.6464 |
3.3608 |
1.1028 |
3.0784 |
3.7572 |
1.7944 |
2.4067 |
3.6433 |
4.1915 |
3.6433 |
1.7848 |
| 2.3519 |
| X14 |
1.0000 |
2.0027 |
2.0027 |
2.0027 |
2.9637 |
2.9637 |
2.9637 |
2.3519 |
2.3519 |
2.3519 |
2.3519 |
2.3519 |
2.3519 |
|
Maximum atom distance is 4.1915Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.169 |
|
C2 |
N1 |
C4 |
111.169 |
|
C2 |
N1 |
X14 |
107.715 |
|
C3 |
N1 |
C4 |
111.169 |
|
C3 |
N1 |
X14 |
107.715 |
|
C4 |
N1 |
X14 |
107.715 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.498 |
|
N1 |
C2 |
H8 |
109.761 |
|
N1 |
C2 |
H9 |
109.761 |
|
N1 |
C3 |
H6 |
113.498 |
|
N1 |
C3 |
H10 |
109.761 |
|
N1 |
C3 |
H11 |
109.761 |
|
N1 |
C4 |
H7 |
113.498 |
|
N1 |
C4 |
H12 |
109.761 |
|
N1 |
C4 |
H13 |
109.761 |
|
H5 |
C2 |
H8 |
107.809 |
|
H5 |
C2 |
H9 |
107.809 |
|
H6 |
C3 |
H10 |
107.809 |
|
H6 |
C3 |
H11 |
107.809 |
|
H7 |
C4 |
H12 |
107.809 |
|
H7 |
C4 |
H13 |
107.809 |
|
H8 |
C2 |
H9 |
108.036 |
|
H10 |
C3 |
H11 |
108.036 |
|
H12 |
C4 |
H13 |
108.036 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.