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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 C6H15N (triethylamine)
1A C3
1910171554
InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3 INChIKey=ZMANZCXQSJIPKH-UHFFFAOYSA-N
M06-2X/TZVP
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0043 |
|
0.0000 |
-0.0000 |
0.0043 |
| C2 |
0.3398 |
1.3507 |
-0.4393 |
|
-1.1293 |
0.8152 |
-0.4393 |
| C3 |
0.9999 |
-0.9697 |
-0.4393 |
|
1.2707 |
0.5704 |
-0.4393 |
| C4 |
-1.3397 |
-0.3811 |
-0.4393 |
|
-0.1413 |
-1.3856 |
-0.4393 |
| C5 |
-0.2943 |
2.4287 |
0.4274 |
|
-2.3653 |
0.6247 |
0.4274 |
| C6 |
2.2504 |
-0.9595 |
0.4274 |
|
1.7236 |
1.7361 |
0.4274 |
| C7 |
-1.9562 |
-1.4692 |
0.4274 |
|
0.6417 |
-2.3608 |
0.4274 |
| H8 |
1.4237 |
1.4614 |
-0.3892 |
|
-0.8314 |
1.8632 |
-0.3892 |
| H9 |
0.0602 |
1.4927 |
-1.4975 |
|
-1.3646 |
0.6079 |
-1.4975 |
| H10 |
0.5538 |
-1.9637 |
-0.3892 |
|
2.0293 |
-0.2116 |
-0.3892 |
| H11 |
1.2626 |
-0.7984 |
-1.4975 |
|
1.2087 |
0.8779 |
-1.4975 |
| H12 |
-1.9775 |
0.5022 |
-0.3892 |
|
-1.1979 |
-1.6516 |
-0.3892 |
| H13 |
-1.3228 |
-0.6942 |
-1.4975 |
|
0.1559 |
-1.4857 |
-1.4975 |
| H14 |
-1.3836 |
2.3817 |
0.4075 |
|
-2.7245 |
-0.4048 |
0.4075 |
| H15 |
0.0292 |
2.3089 |
1.4615 |
|
-2.1345 |
0.8809 |
1.4615 |
| H16 |
0.0000 |
3.4202 |
0.0793 |
|
-3.1778 |
1.2647 |
0.0793 |
| H17 |
2.7544 |
0.0073 |
0.4075 |
|
1.0117 |
2.5619 |
0.4075 |
| H18 |
1.9850 |
-1.1798 |
1.4615 |
|
1.8302 |
1.4080 |
1.4615 |
| H19 |
2.9620 |
-1.7101 |
0.0793 |
|
2.6842 |
2.1197 |
0.0793 |
| H20 |
-1.3709 |
-2.3891 |
0.4075 |
|
1.7128 |
-2.1571 |
0.4075 |
| H21 |
-2.0142 |
-1.1292 |
1.4615 |
|
0.3043 |
-2.2890 |
1.4615 |
| H22 |
-2.9620 |
-1.7101 |
0.0793 |
|
0.4936 |
-3.3844 |
0.0793 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
| N1 |
|
1.4618 |
1.4618 |
1.4618 |
2.4828 |
2.4828 |
2.4828 |
2.0779 |
2.1182 |
2.0779 |
2.1182 |
2.0779 |
2.1182 |
2.7838 |
2.7305 |
3.4210 |
2.7838 |
2.7305 |
3.4210 |
2.7838 |
2.7305 |
3.4210 |
| C2 |
1.4618 |
| 2.4124 |
2.4124 |
1.5216 |
3.1207 |
3.7383 |
1.0907 |
1.1036 |
3.3217 |
2.5671 |
2.4683 |
2.8400 |
2.1795 |
2.1512 |
2.1604 |
2.8900 |
3.5670 |
4.0637 |
4.1988 |
3.9121 |
4.5321 |
| C3 |
1.4618 |
2.4124 |
| 2.4124 |
3.7383 |
1.5216 |
3.1207 |
2.4683 |
2.8400 |
1.0907 |
1.1036 |
3.3217 |
2.5671 |
4.1988 |
3.9121 |
4.5321 |
2.1795 |
2.1512 |
2.1604 |
2.8900 |
3.5670 |
4.0637 |
| C4 |
1.4618 |
2.4124 |
2.4124 |
| 3.1207 |
3.7383 |
1.5216 |
3.3217 |
2.5671 |
2.4683 |
2.8400 |
1.0907 |
1.1036 |
2.8900 |
3.5670 |
4.0637 |
4.1988 |
3.9121 |
4.5321 |
2.1795 |
2.1512 |
2.1604 |
| C5 |
2.4828 |
1.5216 |
3.7383 |
3.1207 |
| 4.2374 |
4.2374 |
2.1340 |
2.1695 |
4.5474 |
4.0673 |
2.6854 |
3.8099 |
1.0905 |
1.0901 |
1.0913 |
3.8933 |
4.3915 |
5.2777 |
4.9366 |
4.0848 |
4.9363 |
| C6 |
2.4828 |
3.1207 |
1.5216 |
3.7383 |
4.2374 |
| 4.2374 |
2.6854 |
3.8099 |
2.1340 |
2.1695 |
4.5474 |
4.0673 |
4.9366 |
4.0848 |
4.9363 |
1.0905 |
1.0901 |
1.0913 |
3.8933 |
4.3915 |
5.2777 |
| C7 |
2.4828 |
3.7383 |
3.1207 |
1.5216 |
4.2374 |
4.2374 |
| 4.5474 |
4.0673 |
2.6854 |
3.8099 |
2.1340 |
2.1695 |
3.8933 |
4.3915 |
5.2777 |
4.9366 |
4.0848 |
4.9363 |
1.0905 |
1.0901 |
1.0913 |
| H8 |
2.0779 |
1.0907 |
2.4683 |
3.3217 |
2.1340 |
2.6854 |
4.5474 |
| 1.7574 |
3.5338 |
2.5221 |
3.5338 |
3.6631 |
3.0598 |
2.4674 |
2.4664 |
2.1260 |
3.2736 |
3.5559 |
4.8240 |
4.6857 |
5.4325 |
| H9 |
2.1182 |
1.1036 |
2.8400 |
2.5671 |
2.1695 |
3.8099 |
4.0673 |
1.7574 |
| 3.6631 |
2.5875 |
2.5221 |
2.5875 |
2.5502 |
3.0696 |
2.4910 |
3.6186 |
4.4275 |
4.6005 |
4.5546 |
4.4646 |
4.6773 |
| H10 |
2.0779 |
3.3217 |
1.0907 |
2.4683 |
4.5474 |
2.1340 |
2.6854 |
3.5338 |
3.6631 |
| 1.7574 |
3.5338 |
2.5221 |
4.8240 |
4.6857 |
5.4325 |
3.0598 |
2.4674 |
2.4664 |
2.1260 |
3.2736 |
3.5559 |
| H11 |
2.1182 |
2.5671 |
1.1036 |
2.8400 |
4.0673 |
2.1695 |
3.8099 |
2.5221 |
2.5875 |
1.7574 |
| 3.6631 |
2.5875 |
4.5546 |
4.4646 |
4.6773 |
2.5502 |
3.0696 |
2.4910 |
3.6186 |
4.4275 |
4.6005 |
| H12 |
2.0779 |
2.4683 |
3.3217 |
1.0907 |
2.6854 |
4.5474 |
2.1340 |
3.5338 |
2.5221 |
3.5338 |
3.6631 |
| 1.7574 |
2.1260 |
3.2736 |
3.5559 |
4.8240 |
4.6857 |
5.4325 |
3.0598 |
2.4674 |
2.4664 |
| H13 |
2.1182 |
2.8400 |
2.5671 |
1.1036 |
3.8099 |
4.0673 |
2.1695 |
3.6631 |
2.5875 |
2.5221 |
2.5875 |
1.7574 |
| 3.6186 |
4.4275 |
4.6005 |
4.5546 |
4.4646 |
4.6773 |
2.5502 |
3.0696 |
2.4910 |
| H14 |
2.7838 |
2.1795 |
4.1988 |
2.8900 |
1.0905 |
4.9366 |
3.8933 |
3.0598 |
2.5502 |
4.8240 |
4.5546 |
2.1260 |
3.6186 |
| 1.7641 |
1.7608 |
4.7708 |
5.0142 |
5.9779 |
4.7708 |
3.7196 |
4.3980 |
| H15 |
2.7305 |
2.1512 |
3.9121 |
3.5670 |
1.0901 |
4.0848 |
4.3915 |
2.4674 |
3.0696 |
4.6857 |
4.4646 |
3.2736 |
4.4275 |
1.7641 |
| 1.7737 |
3.7196 |
3.9995 |
5.1637 |
5.0142 |
3.9995 |
5.1972 |
| H16 |
3.4210 |
2.1604 |
4.5321 |
4.0637 |
1.0913 |
4.9363 |
5.2777 |
2.4664 |
2.4910 |
5.4325 |
4.6773 |
3.5559 |
4.6005 |
1.7608 |
1.7737 |
| 4.3980 |
5.1971 |
5.9240 |
5.9779 |
5.1637 |
5.9240 |
| H17 |
2.7838 |
2.8900 |
2.1795 |
4.1988 |
3.8933 |
1.0905 |
4.9366 |
2.1260 |
3.6186 |
3.0598 |
2.5502 |
4.8240 |
4.5546 |
4.7708 |
3.7196 |
4.3980 |
| 1.7641 |
1.7608 |
4.7708 |
5.0142 |
5.9779 |
| H18 |
2.7305 |
3.5670 |
2.1512 |
3.9121 |
4.3915 |
1.0901 |
4.0848 |
3.2736 |
4.4275 |
2.4674 |
3.0696 |
4.6857 |
4.4646 |
5.0142 |
3.9995 |
5.1971 |
1.7641 |
| 1.7737 |
3.7196 |
3.9995 |
5.1637 |
| H19 |
3.4210 |
4.0637 |
2.1604 |
4.5321 |
5.2777 |
1.0913 |
4.9363 |
3.5559 |
4.6005 |
2.4664 |
2.4910 |
5.4325 |
4.6773 |
5.9779 |
5.1637 |
5.9240 |
1.7608 |
1.7737 |
| 4.3980 |
5.1972 |
5.9240 |
| H20 |
2.7838 |
4.1988 |
2.8900 |
2.1795 |
4.9366 |
3.8933 |
1.0905 |
4.8240 |
4.5546 |
2.1260 |
3.6186 |
3.0598 |
2.5502 |
4.7708 |
5.0142 |
5.9779 |
4.7708 |
3.7196 |
4.3980 |
| 1.7641 |
1.7608 |
| H21 |
2.7305 |
3.9121 |
3.5670 |
2.1512 |
4.0848 |
4.3915 |
1.0901 |
4.6857 |
4.4646 |
3.2736 |
4.4275 |
2.4674 |
3.0696 |
3.7196 |
3.9995 |
5.1637 |
5.0142 |
3.9995 |
5.1972 |
1.7641 |
| 1.7737 |
| H22 |
3.4210 |
4.5321 |
4.0637 |
2.1604 |
4.9363 |
5.2777 |
1.0913 |
5.4325 |
4.6773 |
3.5559 |
4.6005 |
2.4664 |
2.4910 |
4.3980 |
5.1972 |
5.9240 |
5.9779 |
5.1637 |
5.9240 |
1.7608 |
1.7737 |
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Maximum atom distance is 5.9779Å
between atoms H17 and H22.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.637 |
|
N1 |
C3 |
C6 |
112.637 |
|
N1 |
C4 |
C7 |
112.637 |
|
C2 |
N1 |
C3 |
111.215 |
|
C2 |
N1 |
C4 |
111.215 |
|
C3 |
N1 |
C4 |
111.215 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
108.112 |
|
N1 |
C2 |
H9 |
110.542 |
|
N1 |
C3 |
H10 |
108.112 |
|
N1 |
C3 |
H11 |
110.542 |
|
N1 |
C4 |
H12 |
108.112 |
|
N1 |
C4 |
H13 |
110.542 |
|
C2 |
C5 |
H14 |
112.048 |
|
C2 |
C5 |
H15 |
109.808 |
|
C2 |
C5 |
H16 |
110.463 |
|
C3 |
C6 |
H17 |
112.048 |
|
C3 |
C6 |
H18 |
109.808 |
|
C3 |
C6 |
H19 |
110.463 |
|
C4 |
C7 |
H20 |
112.048 |
|
C4 |
C7 |
H21 |
109.808 |
|
C4 |
C7 |
H22 |
110.463 |
|
C5 |
C2 |
H8 |
108.426 |
|
C5 |
C2 |
H9 |
110.452 |
|
C6 |
C3 |
H10 |
108.426 |
|
C6 |
C3 |
H11 |
110.452 |
|
C7 |
C4 |
H12 |
108.426 |
|
C7 |
C4 |
H13 |
110.452 |
|
H8 |
C2 |
H9 |
106.426 |
|
H10 |
C3 |
H11 |
106.426 |
|
H12 |
C4 |
H13 |
106.426 |
|
H14 |
C5 |
H15 |
108.001 |
|
H14 |
C5 |
H16 |
107.617 |
|
H15 |
C5 |
H16 |
108.805 |
|
H17 |
C6 |
H18 |
108.001 |
|
H17 |
C6 |
H19 |
107.617 |
|
H18 |
C6 |
H19 |
108.805 |
|
H20 |
C7 |
H21 |
108.001 |
|
H20 |
C7 |
H22 |
107.617 |
|
H21 |
C7 |
H22 |
108.805 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.