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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
B1B95/6-311G**
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.0057 |
|
-0.0000 |
-0.0000 |
0.0057 |
| C2 |
-0.3339 |
1.3492 |
0.4399 |
|
-0.9521 |
-1.0126 |
0.4399 |
| C3 |
-1.0015 |
-0.9638 |
0.4399 |
|
-0.4009 |
1.3309 |
0.4399 |
| C4 |
1.3354 |
-0.3854 |
0.4399 |
|
1.3530 |
-0.3183 |
0.4399 |
| C5 |
0.2939 |
2.4229 |
-0.4303 |
|
-0.9308 |
-2.2562 |
-0.4303 |
| C6 |
-2.2452 |
-0.9569 |
-0.4303 |
|
-1.4885 |
1.9342 |
-0.4303 |
| C7 |
1.9513 |
-1.4659 |
-0.4303 |
|
2.4193 |
0.3219 |
-0.4303 |
| H8 |
-1.4181 |
1.4586 |
0.3952 |
|
-1.9509 |
-0.5768 |
0.3952 |
| H9 |
-0.0546 |
1.5021 |
1.4971 |
|
-0.7835 |
-1.2827 |
1.4971 |
| H10 |
-0.5541 |
-1.9575 |
0.3952 |
|
0.4760 |
1.9779 |
0.3952 |
| H11 |
-1.2735 |
-0.7983 |
1.4971 |
|
-0.7191 |
1.3199 |
1.4971 |
| H12 |
1.9723 |
0.4988 |
0.3952 |
|
1.4749 |
-1.4011 |
0.3952 |
| H13 |
1.3281 |
-0.7038 |
1.4971 |
|
1.5026 |
-0.0372 |
1.4971 |
| H14 |
1.3835 |
2.3800 |
-0.4126 |
|
0.0400 |
-2.7526 |
-0.4126 |
| H15 |
-0.0280 |
2.3029 |
-1.4644 |
|
-1.1527 |
-1.9939 |
-1.4644 |
| H16 |
0.0000 |
3.4156 |
-0.0860 |
|
-1.6734 |
-2.9776 |
-0.0860 |
| H17 |
-2.7529 |
0.0081 |
-0.4126 |
|
-2.4039 |
1.3416 |
-0.4126 |
| H18 |
-1.9804 |
-1.1757 |
-1.4644 |
|
-1.1504 |
1.9952 |
-1.4644 |
| H19 |
-2.9580 |
-1.7078 |
-0.0860 |
|
-1.7420 |
2.9380 |
-0.0860 |
| H20 |
1.3694 |
-2.3881 |
-0.4126 |
|
2.3638 |
1.4110 |
-0.4126 |
| H21 |
2.0084 |
-1.1272 |
-1.4644 |
|
2.3031 |
-0.0013 |
-1.4644 |
| H22 |
2.9580 |
-1.7078 |
-0.0860 |
|
3.4154 |
0.0396 |
-0.0860 |
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 |
|
1.4562 |
1.4562 |
1.4562 |
2.4793 |
2.4793 |
2.4793 |
2.0713 |
2.1174 |
2.0713 |
2.1174 |
2.0713 |
2.1174 |
2.7845 |
2.7323 |
3.4168 |
2.7845 |
2.7323 |
3.4168 |
2.7845 |
2.7323 |
3.4168 |
| C2 |
1.4562 |
| 2.4074 |
2.4074 |
1.5179 |
3.1190 |
3.7289 |
1.0906 |
1.1041 |
3.3143 |
2.5715 |
2.4584 |
2.8452 |
2.1769 |
2.1516 |
2.1583 |
2.8942 |
3.5654 |
4.0630 |
4.1947 |
3.9045 |
4.5231 |
| C3 |
1.4562 |
2.4074 |
| 2.4074 |
3.7289 |
1.5179 |
3.1190 |
2.4584 |
2.8452 |
1.0906 |
1.1041 |
3.3143 |
2.5715 |
4.1947 |
3.9045 |
4.5231 |
2.1769 |
2.1516 |
2.1583 |
2.8942 |
3.5654 |
4.0630 |
| C4 |
1.4562 |
2.4074 |
2.4074 |
| 3.1190 |
3.7289 |
1.5179 |
3.3143 |
2.5715 |
2.4584 |
2.8452 |
1.0906 |
1.1041 |
2.8942 |
3.5654 |
4.0630 |
4.1947 |
3.9045 |
4.5231 |
2.1769 |
2.1516 |
2.1583 |
| C5 |
2.4793 |
1.5179 |
3.7289 |
3.1190 |
| 4.2273 |
4.2273 |
2.1313 |
2.1643 |
4.5374 |
4.0679 |
2.6833 |
3.8158 |
1.0906 |
1.0897 |
1.0911 |
3.8877 |
4.3808 |
5.2684 |
4.9298 |
4.0758 |
4.9273 |
| C6 |
2.4793 |
3.1190 |
1.5179 |
3.7289 |
4.2273 |
| 4.2273 |
2.6833 |
3.8158 |
2.1313 |
2.1643 |
4.5374 |
4.0679 |
4.9298 |
4.0758 |
4.9273 |
1.0906 |
1.0897 |
1.0911 |
3.8877 |
4.3808 |
5.2684 |
| C7 |
2.4793 |
3.7289 |
3.1190 |
1.5179 |
4.2273 |
4.2273 |
| 4.5374 |
4.0679 |
2.6833 |
3.8158 |
2.1313 |
2.1643 |
3.8877 |
4.3808 |
5.2684 |
4.9298 |
4.0758 |
4.9273 |
1.0906 |
1.0897 |
1.0911 |
| H8 |
2.0713 |
1.0906 |
2.4584 |
3.3143 |
2.1313 |
2.6833 |
4.5374 |
| 1.7537 |
3.5236 |
2.5157 |
3.5236 |
3.6650 |
3.0579 |
2.4705 |
2.4643 |
2.1302 |
3.2732 |
3.5537 |
4.8188 |
4.6782 |
5.4230 |
| H9 |
2.1174 |
1.1041 |
2.8452 |
2.5715 |
2.1643 |
3.8158 |
4.0679 |
1.7537 |
| 3.6650 |
2.6034 |
2.5157 |
2.6034 |
2.5467 |
3.0680 |
2.4841 |
3.6276 |
4.4328 |
4.6086 |
4.5616 |
4.4654 |
4.6782 |
| H10 |
2.0713 |
3.3143 |
1.0906 |
2.4584 |
4.5374 |
2.1313 |
2.6833 |
3.5236 |
3.6650 |
| 1.7537 |
3.5236 |
2.5157 |
4.8188 |
4.6782 |
5.4230 |
3.0579 |
2.4705 |
2.4643 |
2.1302 |
3.2732 |
3.5537 |
| H11 |
2.1174 |
2.5715 |
1.1041 |
2.8452 |
4.0679 |
2.1643 |
3.8158 |
2.5157 |
2.6034 |
1.7537 |
| 3.6650 |
2.6034 |
4.5616 |
4.4654 |
4.6782 |
2.5467 |
3.0680 |
2.4841 |
3.6276 |
4.4328 |
4.6086 |
| H12 |
2.0713 |
2.4584 |
3.3143 |
1.0906 |
2.6833 |
4.5374 |
2.1313 |
3.5236 |
2.5157 |
3.5236 |
3.6650 |
| 1.7537 |
2.1302 |
3.2732 |
3.5537 |
4.8188 |
4.6782 |
5.4230 |
3.0579 |
2.4705 |
2.4643 |
| H13 |
2.1174 |
2.8452 |
2.5715 |
1.1041 |
3.8158 |
4.0679 |
2.1643 |
3.6650 |
2.6034 |
2.5157 |
2.6034 |
1.7537 |
| 3.6276 |
4.4328 |
4.6086 |
4.5616 |
4.4654 |
4.6782 |
2.5467 |
3.0680 |
2.4841 |
| H14 |
2.7845 |
2.1769 |
4.1947 |
2.8942 |
1.0906 |
4.9298 |
3.8877 |
3.0579 |
2.5467 |
4.8188 |
4.5616 |
2.1302 |
3.6276 |
| 1.7620 |
1.7588 |
4.7682 |
5.0065 |
5.9721 |
4.7682 |
3.7145 |
4.3927 |
| H15 |
2.7323 |
2.1516 |
3.9045 |
3.5654 |
1.0897 |
4.0758 |
4.3808 |
2.4705 |
3.0680 |
4.6782 |
4.4654 |
3.2732 |
4.4328 |
1.7620 |
| 1.7717 |
3.7145 |
3.9890 |
5.1547 |
5.0065 |
3.9890 |
5.1867 |
| H16 |
3.4168 |
2.1583 |
4.5231 |
4.0630 |
1.0911 |
4.9273 |
5.2684 |
2.4643 |
2.4841 |
5.4230 |
4.6782 |
3.5537 |
4.6086 |
1.7588 |
1.7717 |
| 4.3927 |
5.1867 |
5.9160 |
5.9721 |
5.1547 |
5.9160 |
| H17 |
2.7845 |
2.8942 |
2.1769 |
4.1947 |
3.8877 |
1.0906 |
4.9298 |
2.1302 |
3.6276 |
3.0579 |
2.5467 |
4.8188 |
4.5616 |
4.7682 |
3.7145 |
4.3927 |
| 1.7620 |
1.7588 |
4.7682 |
5.0065 |
5.9721 |
| H18 |
2.7323 |
3.5654 |
2.1516 |
3.9045 |
4.3808 |
1.0897 |
4.0758 |
3.2732 |
4.4328 |
2.4705 |
3.0680 |
4.6782 |
4.4654 |
5.0065 |
3.9890 |
5.1867 |
1.7620 |
| 1.7717 |
3.7145 |
3.9890 |
5.1547 |
| H19 |
3.4168 |
4.0630 |
2.1583 |
4.5231 |
5.2684 |
1.0911 |
4.9273 |
3.5537 |
4.6086 |
2.4643 |
2.4841 |
5.4230 |
4.6782 |
5.9721 |
5.1547 |
5.9160 |
1.7588 |
1.7717 |
| 4.3927 |
5.1867 |
5.9160 |
| H20 |
2.7845 |
4.1947 |
2.8942 |
2.1769 |
4.9298 |
3.8877 |
1.0906 |
4.8188 |
4.5616 |
2.1302 |
3.6276 |
3.0579 |
2.5467 |
4.7682 |
5.0065 |
5.9721 |
4.7682 |
3.7145 |
4.3927 |
| 1.7620 |
1.7588 |
| H21 |
2.7323 |
3.9045 |
3.5654 |
2.1516 |
4.0758 |
4.3808 |
1.0897 |
4.6782 |
4.4654 |
3.2732 |
4.4328 |
2.4705 |
3.0680 |
3.7145 |
3.9890 |
5.1547 |
5.0065 |
3.9890 |
5.1867 |
1.7620 |
| 1.7717 |
| H22 |
3.4168 |
4.5231 |
4.0630 |
2.1583 |
4.9273 |
5.2684 |
1.0911 |
5.4230 |
4.6782 |
3.5537 |
4.6086 |
2.4643 |
2.4841 |
4.3927 |
5.1867 |
5.9160 |
5.9721 |
5.1547 |
5.9160 |
1.7588 |
1.7717 |
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Maximum atom distance is 5.9721Å
between atoms H16 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C5 |
112.929 |
|
N1 |
C3 |
C6 |
112.929 |
|
N1 |
C4 |
C7 |
112.929 |
|
C2 |
N1 |
C3 |
111.508 |
|
C2 |
N1 |
C4 |
111.508 |
|
C3 |
N1 |
C4 |
111.508 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H8 |
107.981 |
|
N1 |
C2 |
H9 |
110.842 |
|
N1 |
C3 |
H10 |
107.981 |
|
N1 |
C3 |
H11 |
110.842 |
|
N1 |
C4 |
H12 |
107.981 |
|
N1 |
C4 |
H13 |
110.842 |
|
C2 |
C5 |
H14 |
112.094 |
|
C2 |
C5 |
H15 |
110.120 |
|
C2 |
C5 |
H16 |
110.565 |
|
C3 |
C6 |
H17 |
112.094 |
|
C3 |
C6 |
H18 |
110.120 |
|
C3 |
C6 |
H19 |
110.565 |
|
C4 |
C7 |
H20 |
112.094 |
|
C4 |
C7 |
H21 |
110.120 |
|
C4 |
C7 |
H22 |
110.565 |
|
C5 |
C2 |
H8 |
108.465 |
|
C5 |
C2 |
H9 |
110.263 |
|
C6 |
C3 |
H10 |
108.465 |
|
C6 |
C3 |
H11 |
110.263 |
|
C7 |
C4 |
H12 |
108.465 |
|
C7 |
C4 |
H13 |
110.263 |
|
H8 |
C2 |
H9 |
106.072 |
|
H10 |
C3 |
H11 |
106.072 |
|
H12 |
C4 |
H13 |
106.072 |
|
H14 |
C5 |
H15 |
107.830 |
|
H14 |
C5 |
H16 |
107.442 |
|
H15 |
C5 |
H16 |
108.668 |
|
H17 |
C6 |
H18 |
107.830 |
|
H17 |
C6 |
H19 |
107.442 |
|
H18 |
C6 |
H19 |
108.668 |
|
H20 |
C7 |
H21 |
107.830 |
|
H20 |
C7 |
H22 |
107.443 |
|
H21 |
C7 |
H22 |
108.668 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.