All results from a given calculation for C5H10O (2-methylbutyraldehyde)
using model chemistry: CCD/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at CCD/cc-pVTZ
| hartrees |
Energy at 0K | -271.252334 |
Energy at 298.15K | |
HF Energy | -270.117620 |
Nuclear repulsion energy | 240.703076 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/cc-pVTZ
Geometric Data calculated at CCD/cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.372 |
-0.693 |
0.218 |
C2 |
-0.084 |
0.076 |
0.406 |
C3 |
1.045 |
-0.687 |
-0.304 |
C4 |
2.437 |
-0.145 |
0.008 |
C5 |
-0.224 |
1.522 |
-0.049 |
O6 |
-2.382 |
-0.247 |
-0.259 |
H7 |
-1.332 |
-1.747 |
0.551 |
H8 |
0.125 |
0.042 |
1.482 |
H9 |
0.999 |
-1.740 |
-0.013 |
H10 |
0.867 |
-0.654 |
-1.382 |
H11 |
3.205 |
-0.753 |
-0.469 |
H12 |
2.558 |
0.878 |
-0.347 |
H13 |
2.623 |
-0.151 |
1.083 |
H14 |
-0.389 |
1.568 |
-1.125 |
H15 |
-1.077 |
1.998 |
0.432 |
H16 |
0.669 |
2.096 |
0.189 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
C1 | | 1.5114 | 2.4729 | 3.8539 | 2.5087 | 1.2023 | 1.1065 | 2.0924 | 2.6027 | 2.7526 | 4.6290 | 4.2697 | 4.1237 | 2.8081 | 2.7149 | 3.4561 |
C2 | 1.5114 | | 1.5365 | 2.5618 | 1.5223 | 2.4132 | 2.2137 | 1.0973 | 2.1557 | 2.1526 | 3.5030 | 2.8618 | 2.8003 | 2.1597 | 2.1632 | 2.1668 | C3 | 2.4729 | 1.5365 | | 1.5260 | 2.5609 | 3.4550 | 2.7389 | 2.1376 | 1.0931 | 1.0933 | 2.1674 | 2.1772 | 2.1683 | 2.7963 | 3.5006 | 2.8515 | C4 | 3.8539 | 2.5618 | 1.5260 | | 3.1406 | 4.8268 | 4.1308 | 2.7487 | 2.1477 | 2.1575 | 1.0895 | 1.0891 | 1.0912 | 3.4932 | 4.1372 | 2.8596 | C5 | 2.5087 | 1.5223 | 2.5609 | 3.1406 | | 2.7978 | 3.5033 | 2.1574 | 3.4843 | 2.7761 | 4.1367 | 2.8713 | 3.4914 | 1.0902 | 1.0883 | 1.0884 | O6 | 1.2023 | 2.4132 | 3.4550 | 4.8268 | 2.7978 | | 2.0023 | 3.0656 | 3.7039 | 3.4612 | 5.6133 | 5.0665 | 5.1827 | 2.8315 | 2.6868 | 3.8728 | H7 | 1.1065 | 2.2137 | 2.7389 | 4.1308 | 3.5033 | 2.0023 | | 2.4881 | 2.3981 | 3.1248 | 4.7551 | 4.7774 | 4.2979 | 3.8330 | 3.7553 | 4.3478 | H8 | 2.0924 | 1.0973 | 2.1376 | 2.7487 | 2.1574 | 3.0656 | 2.4881 | | 2.4857 | 3.0398 | 3.7321 | 3.1566 | 2.5379 | 3.0646 | 2.5237 | 2.4868 | H9 | 2.6027 | 2.1557 | 1.0931 | 2.1477 | 3.4843 | 3.7039 | 2.3981 | 2.4857 | | 1.7520 | 2.4595 | 3.0650 | 2.5228 | 3.7563 | 4.2989 | 3.8555 | H10 | 2.7526 | 2.1526 | 1.0933 | 2.1575 | 2.7761 | 3.4612 | 3.1248 | 3.0398 | 1.7520 | | 2.5118 | 2.5054 | 3.0681 | 2.5660 | 3.7556 | 3.1738 | H11 | 4.6290 | 3.5030 | 2.1674 | 1.0895 | 4.1367 | 5.6133 | 4.7551 | 3.7321 | 2.4595 | 2.5118 | | 1.7584 | 1.7631 | 4.3282 | 5.1684 | 3.8701 | H12 | 4.2697 | 2.8618 | 2.1772 | 1.0891 | 2.8713 | 5.0665 | 4.7774 | 3.1566 | 3.0650 | 2.5054 | 1.7584 | | 1.7629 | 3.1248 | 3.8824 | 2.3103 | H13 | 4.1237 | 2.8003 | 2.1683 | 1.0912 | 3.4914 | 5.1827 | 4.2979 | 2.5379 | 2.5228 | 3.0681 | 1.7631 | 1.7629 | | 4.1117 | 4.3283 | 3.1090 | H14 | 2.8081 | 2.1597 | 2.7963 | 3.4932 | 1.0902 | 2.8315 | 3.8330 | 3.0646 | 3.7563 | 2.5660 | 4.3282 | 3.1248 | 4.1117 | | 1.7562 | 1.7682 | H15 | 2.7149 | 2.1632 | 3.5006 | 4.1372 | 1.0883 | 2.6868 | 3.7553 | 2.5237 | 4.2989 | 3.7556 | 5.1684 | 3.8824 | 4.3283 | 1.7562 | | 1.7659 | H16 | 3.4561 | 2.1668 | 2.8515 | 2.8596 | 1.0884 | 3.8728 | 4.3478 | 2.4868 | 3.8555 | 3.1738 | 3.8701 | 2.3103 | 3.1090 | 1.7682 | 1.7659 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
108.449 |
|
C1 |
C2 |
C5 |
111.573 |
C1 |
C2 |
H8 |
105.565 |
|
C2 |
C1 |
O6 |
125.179 |
C2 |
C1 |
H7 |
114.591 |
|
C2 |
C3 |
C4 |
113.543 |
C2 |
C3 |
H9 |
108.962 |
|
C2 |
C3 |
H10 |
108.706 |
C2 |
C5 |
H14 |
110.421 |
|
C2 |
C5 |
H15 |
110.821 |
C2 |
C5 |
H16 |
111.098 |
|
C3 |
C2 |
C5 |
113.695 |
C3 |
C2 |
H8 |
107.331 |
|
C3 |
C4 |
H11 |
110.821 |
C3 |
C4 |
H12 |
111.637 |
|
C3 |
C4 |
H13 |
110.793 |
C4 |
C3 |
H9 |
109.055 |
|
C4 |
C3 |
H10 |
109.814 |
C5 |
C2 |
H8 |
109.827 |
|
O6 |
C1 |
H7 |
120.226 |
H9 |
C3 |
H10 |
106.520 |
|
H11 |
C4 |
H12 |
107.634 |
H11 |
C4 |
H13 |
107.893 |
|
H12 |
C4 |
H13 |
107.908 |
H14 |
C5 |
H15 |
107.443 |
|
H14 |
C5 |
H16 |
108.504 |
H15 |
C5 |
H16 |
108.440 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability