All results from a given calculation for C5H10O (Cyclopentanol)
using model chemistry: MP2/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -270.944233 |
Energy at 298.15K | |
HF Energy | -270.039777 |
Nuclear repulsion energy | 254.409078 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
-2.156 |
1.237 |
-0.660 |
H2 |
-1.784 |
1.136 |
1.050 |
C3 |
-1.474 |
0.789 |
0.063 |
H4 |
-2.089 |
-1.132 |
-0.828 |
H5 |
-1.932 |
-1.176 |
0.916 |
C6 |
-1.491 |
-0.765 |
0.006 |
H7 |
0.250 |
-1.360 |
-1.181 |
H8 |
0.219 |
-2.109 |
0.416 |
C9 |
-0.019 |
-1.198 |
-0.134 |
H10 |
0.259 |
2.140 |
0.251 |
H11 |
0.191 |
1.246 |
-1.274 |
C12 |
-0.015 |
1.184 |
-0.202 |
H13 |
0.758 |
0.036 |
1.454 |
C14 |
0.780 |
0.003 |
0.355 |
H15 |
2.629 |
0.655 |
0.224 |
O16 |
2.120 |
-0.094 |
-0.112 |
Atom - Atom Distances (Å)
|
H1 |
H2 |
C3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
H10 |
H11 |
C12 |
H13 |
C14 |
H15 |
O16 |
H1 | | 1.7535 | 1.0903 | 2.3764 | 2.8911 | 2.2130 | 3.5781 | 4.2420 | 3.2825 | 2.7343 | 2.4261 | 2.1905 | 3.7953 | 3.3423 | 4.9005 | 4.5122 |
H2 | 1.7535 | | 1.0919 | 2.9605 | 2.3203 | 2.1885 | 3.9169 | 3.8654 | 3.1567 | 2.4127 | 3.0524 | 2.1683 | 2.7993 | 2.8881 | 4.5154 | 4.2555 | C3 | 1.0903 | 1.0919 | | 2.2050 | 2.1907 | 1.5553 | 3.0222 | 3.3744 | 2.4704 | 2.2053 | 2.1835 | 1.5348 | 2.7358 | 2.4045 | 4.1080 | 3.7052 | H4 | 2.3764 | 2.9605 | 2.2050 | | 1.7516 | 1.0903 | 2.3760 | 2.7977 | 2.1845 | 4.1695 | 3.3244 | 3.1720 | 3.8312 | 3.3039 | 5.1532 | 4.3941 | H5 | 2.8911 | 2.3203 | 2.1907 | 1.7516 | | 1.0911 | 3.0316 | 2.3972 | 2.1826 | 4.0298 | 3.8948 | 3.2401 | 2.9996 | 3.0100 | 4.9631 | 4.3186 | C6 | 2.2130 | 2.1885 | 1.5553 | 1.0903 | 1.0911 | | 2.1892 | 2.2126 | 1.5408 | 3.4005 | 2.9178 | 2.4545 | 2.7920 | 2.4222 | 4.3629 | 3.6750 | H7 | 3.5781 | 3.9169 | 3.0222 | 2.3760 | 3.0316 | 2.1892 | | 1.7640 | 1.0929 | 3.7817 | 2.6078 | 2.7389 | 3.0245 | 2.1202 | 3.4193 | 2.4988 | H8 | 4.2420 | 3.8654 | 3.3744 | 2.7977 | 2.3972 | 2.2126 | 1.7640 | | 1.0902 | 4.2525 | 3.7563 | 3.3589 | 2.4431 | 2.1859 | 3.6718 | 2.8204 | C9 | 3.2825 | 3.1567 | 2.4704 | 2.1845 | 2.1826 | 1.5408 | 1.0929 | 1.0902 | | 3.3717 | 2.7046 | 2.3833 | 2.1555 | 1.5224 | 3.2509 | 2.4071 | H10 | 2.7343 | 2.4127 | 2.2053 | 4.1695 | 4.0298 | 3.4005 | 3.7817 | 4.2525 | 3.3717 | | 1.7696 | 1.0925 | 2.4745 | 2.2023 | 2.7974 | 2.9309 | H11 | 2.4261 | 3.0524 | 2.1835 | 3.3244 | 3.8948 | 2.9178 | 2.6078 | 3.7563 | 2.7046 | 1.7696 | | 1.0936 | 3.0373 | 2.1314 | 2.9215 | 2.6204 | C12 | 2.1905 | 2.1683 | 1.5348 | 3.1720 | 3.2401 | 2.4545 | 2.7389 | 3.3589 | 2.3833 | 1.0925 | 1.0936 | | 2.1579 | 1.5285 | 2.7294 | 2.4902 | H13 | 3.7953 | 2.7993 | 2.7358 | 3.8312 | 2.9996 | 2.7920 | 3.0245 | 2.4431 | 2.1555 | 2.4745 | 3.0373 | 2.1579 | | 1.0999 | 2.3223 | 2.0793 | C14 | 3.3423 | 2.8881 | 2.4045 | 3.3039 | 3.0100 | 2.4222 | 2.1202 | 2.1859 | 1.5224 | 2.2023 | 2.1314 | 1.5285 | 1.0999 | | 1.9648 | 1.4228 | H15 | 4.9005 | 4.5154 | 4.1080 | 5.1532 | 4.9631 | 4.3629 | 3.4193 | 3.6718 | 3.2509 | 2.7974 | 2.9215 | 2.7294 | 2.3223 | 1.9648 | | 0.9654 | O16 | 4.5122 | 4.2555 | 3.7052 | 4.3941 | 4.3186 | 3.6750 | 2.4988 | 2.8204 | 2.4071 | 2.9309 | 2.6204 | 2.4902 | 2.0793 | 1.4228 | 0.9654 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
C3 |
H2 |
106.932 |
|
H1 |
C3 |
C6 |
112.349 |
H1 |
C3 |
C12 |
111.999 |
|
H2 |
C3 |
C6 |
110.297 |
H2 |
C3 |
C12 |
110.132 |
|
C3 |
C6 |
H4 |
111.704 |
C3 |
C6 |
H5 |
110.517 |
|
C3 |
C6 |
C9 |
105.862 |
C3 |
C12 |
H10 |
113.073 |
|
C3 |
C12 |
H11 |
111.240 |
C3 |
C12 |
C14 |
103.427 |
|
H4 |
C6 |
H5 |
106.830 |
H4 |
C6 |
C9 |
111.098 |
|
H5 |
C6 |
C9 |
110.897 |
C6 |
C3 |
C12 |
105.174 |
|
C6 |
C9 |
H7 |
111.310 |
C6 |
C9 |
H8 |
113.373 |
|
C6 |
C9 |
C14 |
104.506 |
H7 |
C9 |
H8 |
107.807 |
|
H7 |
C9 |
C14 |
107.180 |
H8 |
C9 |
C14 |
112.528 |
|
C9 |
C14 |
C12 |
102.734 |
C9 |
C14 |
H13 |
109.515 |
|
C9 |
C14 |
O16 |
109.584 |
H10 |
C12 |
H11 |
108.092 |
|
H10 |
C12 |
C14 |
113.289 |
H11 |
C12 |
C14 |
107.594 |
|
C12 |
C14 |
H13 |
109.286 |
C12 |
C14 |
O16 |
115.029 |
|
H13 |
C14 |
O16 |
110.370 |
C14 |
O16 |
H15 |
109.218 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability