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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/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3767 |
|
0.0000 |
0.0000 |
-0.3767 |
| C2 |
0.0000 |
1.3869 |
-0.0609 |
|
1.3869 |
-0.0000 |
0.0609 |
| C3 |
1.2011 |
-0.6935 |
-0.0609 |
|
-0.6935 |
1.2011 |
0.0609 |
| C4 |
-1.2011 |
-0.6935 |
-0.0609 |
|
-0.6935 |
-1.2011 |
0.0609 |
| H5 |
0.0000 |
1.4945 |
-1.1704 |
|
1.4945 |
-0.0000 |
1.1704 |
| H6 |
1.2943 |
-0.7472 |
-1.1704 |
|
-0.7472 |
1.2943 |
1.1704 |
| H7 |
-1.2943 |
-0.7472 |
-1.1704 |
|
-0.7472 |
-1.2943 |
1.1704 |
| H8 |
-0.8903 |
1.9009 |
0.3283 |
|
1.9009 |
-0.8903 |
-0.3283 |
| H9 |
0.8903 |
1.9009 |
0.3283 |
|
1.9009 |
0.8903 |
-0.3283 |
| H10 |
2.0914 |
-0.1795 |
0.3283 |
|
-0.1795 |
2.0914 |
-0.3283 |
| H11 |
1.2011 |
-1.7215 |
0.3283 |
|
-1.7215 |
1.2011 |
-0.3283 |
| H12 |
-1.2011 |
-1.7215 |
0.3283 |
|
-1.7215 |
-1.2011 |
-0.3283 |
| H13 |
-2.0914 |
-0.1795 |
0.3283 |
|
-0.1795 |
-2.0914 |
-0.3283 |
| X14 |
0.0000 |
0.0000 |
1.3767 |
|
0.0000 |
0.0000 |
-1.3767 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4543 |
1.4543 |
1.4543 |
2.1511 |
2.1511 |
2.1511 |
2.0996 |
2.0996 |
2.0996 |
2.0996 |
2.0996 |
2.0996 |
1.0000 |
| C2 |
1.4543 |
| 2.4022 |
2.4022 |
1.1148 |
2.7314 |
2.7314 |
1.0992 |
1.0992 |
2.6418 |
3.3550 |
3.3550 |
2.6418 |
1.9975 |
| C3 |
1.4543 |
2.4022 |
| 2.4022 |
2.7314 |
1.1148 |
2.7314 |
3.3550 |
2.6418 |
1.0992 |
1.0992 |
2.6418 |
3.3550 |
1.9975 |
| C4 |
1.4543 |
2.4022 |
2.4022 |
| 2.7314 |
2.7314 |
1.1148 |
2.6418 |
3.3550 |
3.3550 |
2.6418 |
1.0992 |
1.0992 |
1.9975 |
| H5 |
2.1511 |
1.1148 |
2.7314 |
2.7314 |
| 2.5885 |
2.5885 |
1.7900 |
1.7900 |
3.0696 |
3.7458 |
3.7458 |
3.0696 |
2.9532 |
| H6 |
2.1511 |
2.7314 |
1.1148 |
2.7314 |
2.5885 |
| 2.5885 |
3.7458 |
3.0696 |
1.7900 |
1.7900 |
3.0696 |
3.7458 |
2.9532 |
| H7 |
2.1511 |
2.7314 |
2.7314 |
1.1148 |
2.5885 |
2.5885 |
| 3.0696 |
3.7458 |
3.7458 |
3.0696 |
1.7900 |
1.7900 |
2.9532 |
| H8 |
2.0996 |
1.0992 |
3.3550 |
2.6418 |
1.7900 |
3.7458 |
3.0696 |
| 1.7805 |
3.6357 |
4.1828 |
3.6357 |
2.4023 |
2.3463 |
| H9 |
2.0996 |
1.0992 |
2.6418 |
3.3550 |
1.7900 |
3.0696 |
3.7458 |
1.7805 |
| 2.4023 |
3.6357 |
4.1828 |
3.6357 |
2.3463 |
| H10 |
2.0996 |
2.6418 |
1.0992 |
3.3550 |
3.0696 |
1.7900 |
3.7458 |
3.6357 |
2.4023 |
| 1.7805 |
3.6357 |
4.1828 |
2.3463 |
| H11 |
2.0996 |
3.3550 |
1.0992 |
2.6418 |
3.7458 |
1.7900 |
3.0696 |
4.1828 |
3.6357 |
1.7805 |
| 2.4023 |
3.6357 |
2.3463 |
| H12 |
2.0996 |
3.3550 |
2.6418 |
1.0992 |
3.7458 |
3.0696 |
1.7900 |
3.6357 |
4.1828 |
3.6357 |
2.4023 |
| 1.7805 |
2.3463 |
| H13 |
2.0996 |
2.6418 |
3.3550 |
1.0992 |
3.0696 |
3.7458 |
1.7900 |
2.4023 |
3.6357 |
4.1828 |
3.6357 |
1.7805 |
| 2.3463 |
| X14 |
1.0000 |
1.9975 |
1.9975 |
1.9975 |
2.9532 |
2.9532 |
2.9532 |
2.3463 |
2.3463 |
2.3463 |
2.3463 |
2.3463 |
2.3463 |
|
Maximum atom distance is 4.1828Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.359 |
|
C2 |
N1 |
C4 |
111.359 |
|
C2 |
N1 |
X14 |
107.510 |
|
C3 |
N1 |
C4 |
111.359 |
|
C3 |
N1 |
X14 |
107.510 |
|
C4 |
N1 |
X14 |
107.510 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.048 |
|
N1 |
C2 |
H8 |
109.843 |
|
N1 |
C2 |
H9 |
109.843 |
|
N1 |
C3 |
H6 |
113.048 |
|
N1 |
C3 |
H10 |
109.843 |
|
N1 |
C3 |
H11 |
109.843 |
|
N1 |
C4 |
H7 |
113.048 |
|
N1 |
C4 |
H12 |
109.843 |
|
N1 |
C4 |
H13 |
109.843 |
|
H5 |
C2 |
H8 |
107.897 |
|
H5 |
C2 |
H9 |
107.897 |
|
H6 |
C3 |
H10 |
107.897 |
|
H6 |
C3 |
H11 |
107.897 |
|
H7 |
C4 |
H12 |
107.897 |
|
H7 |
C4 |
H13 |
107.897 |
|
H8 |
C2 |
H9 |
108.172 |
|
H10 |
C3 |
H11 |
108.172 |
|
H12 |
C4 |
H13 |
108.172 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.