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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
HF/SDD
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3217 |
|
0.0000 |
0.0000 |
0.3217 |
| C2 |
0.0000 |
1.4119 |
-0.0538 |
|
-0.6169 |
1.2700 |
-0.0538 |
| C3 |
1.2228 |
-0.7060 |
-0.0538 |
|
1.4083 |
-0.1007 |
-0.0538 |
| C4 |
-1.2228 |
-0.7060 |
-0.0538 |
|
-0.7914 |
-1.1693 |
-0.0538 |
| H5 |
0.0000 |
1.5631 |
-1.1382 |
|
-0.6830 |
1.4060 |
-1.1382 |
| H6 |
1.3537 |
-0.7816 |
-1.1382 |
|
1.5591 |
-0.1115 |
-1.1382 |
| H7 |
-1.3537 |
-0.7816 |
-1.1382 |
|
-0.8761 |
-1.2945 |
-1.1382 |
| H8 |
-0.8758 |
1.8999 |
0.3553 |
|
-1.6179 |
1.3262 |
0.3553 |
| H9 |
0.8758 |
1.8999 |
0.3553 |
|
-0.0424 |
2.0916 |
0.3553 |
| H10 |
2.0833 |
-0.1915 |
0.3553 |
|
1.9575 |
0.7381 |
0.3553 |
| H11 |
1.2074 |
-1.7084 |
0.3553 |
|
1.8326 |
-1.0091 |
0.3553 |
| H12 |
-1.2074 |
-1.7084 |
0.3553 |
|
-0.3396 |
-2.0643 |
0.3553 |
| H13 |
-2.0833 |
-0.1915 |
0.3553 |
|
-1.7902 |
-1.0825 |
0.3553 |
| X14 |
0.0000 |
0.0000 |
1.3217 |
|
0.0000 |
0.0000 |
1.3217 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4610 |
1.4610 |
1.4610 |
2.1389 |
2.1389 |
2.1389 |
2.0923 |
2.0923 |
2.0923 |
2.0923 |
2.0923 |
2.0923 |
1.0000 |
| C2 |
1.4610 |
| 2.4455 |
2.4455 |
1.0949 |
2.7964 |
2.7964 |
1.0828 |
1.0828 |
2.6605 |
3.3707 |
3.3707 |
2.6605 |
1.9712 |
| C3 |
1.4610 |
2.4455 |
| 2.4456 |
2.7964 |
1.0949 |
2.7964 |
3.3707 |
2.6605 |
1.0828 |
1.0828 |
2.6605 |
3.3707 |
1.9712 |
| C4 |
1.4610 |
2.4455 |
2.4456 |
| 2.7964 |
2.7964 |
1.0949 |
2.6605 |
3.3707 |
3.3707 |
2.6605 |
1.0828 |
1.0828 |
1.9712 |
| H5 |
2.1389 |
1.0949 |
2.7964 |
2.7964 |
| 2.7074 |
2.7074 |
1.7639 |
1.7639 |
3.1063 |
3.7936 |
3.7936 |
3.1063 |
2.9146 |
| H6 |
2.1389 |
2.7964 |
1.0949 |
2.7964 |
2.7074 |
| 2.7074 |
3.7936 |
3.1063 |
1.7639 |
1.7639 |
3.1063 |
3.7936 |
2.9146 |
| H7 |
2.1389 |
2.7964 |
2.7964 |
1.0949 |
2.7074 |
2.7074 |
| 3.1063 |
3.7936 |
3.7936 |
3.1063 |
1.7639 |
1.7639 |
2.9146 |
| H8 |
2.0923 |
1.0828 |
3.3707 |
2.6605 |
1.7639 |
3.7936 |
3.1063 |
| 1.7516 |
3.6235 |
4.1665 |
3.6235 |
2.4149 |
2.3045 |
| H9 |
2.0923 |
1.0828 |
2.6605 |
3.3707 |
1.7639 |
3.1063 |
3.7936 |
1.7516 |
| 2.4149 |
3.6235 |
4.1665 |
3.6235 |
2.3045 |
| H10 |
2.0923 |
2.6605 |
1.0828 |
3.3707 |
3.1063 |
1.7639 |
3.7936 |
3.6235 |
2.4149 |
| 1.7516 |
3.6235 |
4.1665 |
2.3045 |
| H11 |
2.0923 |
3.3707 |
1.0828 |
2.6605 |
3.7936 |
1.7639 |
3.1063 |
4.1665 |
3.6235 |
1.7516 |
| 2.4149 |
3.6235 |
2.3045 |
| H12 |
2.0923 |
3.3707 |
2.6605 |
1.0828 |
3.7936 |
3.1063 |
1.7639 |
3.6235 |
4.1665 |
3.6235 |
2.4149 |
| 1.7516 |
2.3045 |
| H13 |
2.0923 |
2.6605 |
3.3707 |
1.0828 |
3.1063 |
3.7936 |
1.7639 |
2.4149 |
3.6235 |
4.1665 |
3.6235 |
1.7516 |
| 2.3045 |
| X14 |
1.0000 |
1.9712 |
1.9712 |
1.9712 |
2.9146 |
2.9146 |
2.9146 |
2.3045 |
2.3045 |
2.3045 |
2.3045 |
2.3045 |
2.3045 |
|
Maximum atom distance is 4.1665Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
113.633 |
|
C2 |
N1 |
C4 |
113.633 |
|
C2 |
N1 |
X14 |
104.895 |
|
C3 |
N1 |
C4 |
113.634 |
|
C3 |
N1 |
X14 |
104.895 |
|
C4 |
N1 |
X14 |
104.895 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
112.831 |
|
N1 |
C2 |
H8 |
109.776 |
|
N1 |
C2 |
H9 |
109.776 |
|
N1 |
C3 |
H6 |
112.831 |
|
N1 |
C3 |
H10 |
109.776 |
|
N1 |
C3 |
H11 |
109.776 |
|
N1 |
C4 |
H7 |
112.831 |
|
N1 |
C4 |
H12 |
109.776 |
|
N1 |
C4 |
H13 |
109.776 |
|
H5 |
C2 |
H8 |
108.182 |
|
H5 |
C2 |
H9 |
108.182 |
|
H6 |
C3 |
H10 |
108.182 |
|
H6 |
C3 |
H11 |
108.182 |
|
H7 |
C4 |
H12 |
108.182 |
|
H7 |
C4 |
H13 |
108.182 |
|
H8 |
C2 |
H9 |
107.958 |
|
H10 |
C3 |
H11 |
107.958 |
|
H12 |
C4 |
H13 |
107.958 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.