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S1C2
Vibrational Frequencies calculated at CCSD(T)/6-31G*
Geometric Data calculated at CCSD(T)/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)/6-31G*
| | hartrees |
| Energy at 0K | -230.510756 |
| Energy at 298.15K | -230.516721 |
| HF Energy | -229.757498 |
| Nuclear repulsion energy | 160.694745 |
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 CCSD(T)/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3280 |
3155 |
|
|
|
|
| 2 |
A |
3279 |
3155 |
|
|
|
|
| 3 |
A |
3220 |
3098 |
|
|
|
|
| 4 |
A |
3192 |
3071 |
|
|
|
|
| 5 |
A |
3189 |
3069 |
|
|
|
|
| 6 |
A |
3171 |
3051 |
|
|
|
|
| 7 |
A |
1718 |
1653 |
|
|
|
|
| 8 |
A |
1704 |
1639 |
|
|
|
|
| 9 |
A |
1465 |
1410 |
|
|
|
|
| 10 |
A |
1447 |
1392 |
|
|
|
|
| 11 |
A |
1377 |
1325 |
|
|
|
|
| 12 |
A |
1342 |
1291 |
|
|
|
|
| 13 |
A |
1258 |
1210 |
|
|
|
|
| 14 |
A |
1149 |
1105 |
|
|
|
|
| 15 |
A |
1018 |
980 |
|
|
|
|
| 16 |
A |
977 |
940 |
|
|
|
|
| 17 |
A |
963 |
926 |
|
|
|
|
| 18 |
A |
888 |
854 |
|
|
|
|
| 19 |
A |
840 |
808 |
|
|
|
|
| 20 |
A |
825 |
793 |
|
|
|
|
| 21 |
A |
729 |
702 |
|
|
|
|
| 22 |
A |
709 |
682 |
|
|
|
|
| 23 |
A |
583 |
561 |
|
|
|
|
| 24 |
A |
455 |
438 |
|
|
|
|
| 25 |
A |
293 |
282 |
|
|
|
|
| 26 |
A |
192 |
185 |
|
|
|
|
| 27 |
A |
86 |
83 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19674.4 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 18928.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CCSD(T)/6-31G*
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
-0.041 |
-0.830 |
0.049 |
| C2 |
1.294 |
-0.490 |
-0.010 |
| C3 |
-0.926 |
0.194 |
0.343 |
| C4 |
1.807 |
0.743 |
-0.150 |
| C5 |
-2.139 |
0.238 |
-0.221 |
| H6 |
1.908 |
-1.386 |
0.060 |
| H7 |
-0.577 |
0.897 |
1.103 |
| H8 |
2.886 |
0.865 |
-0.174 |
| H9 |
1.194 |
1.633 |
-0.266 |
| H10 |
-2.854 |
0.998 |
0.085 |
| H11 |
-2.438 |
-0.483 |
-0.977 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 | | 1.3790 | 1.3850 | 2.4344 | 2.3692 | 2.0268 | 2.0922 | 3.3899 | 2.7731 | 3.3543 | 2.6298 |
C2 | 1.3790 | | 2.3497 | 1.3421 | 3.5153 | 1.0886 | 2.5805 | 2.0971 | 2.1405 | 4.4072 | 3.8548 | C3 | 1.3850 | 2.3497 | | 2.8305 | 1.3381 | 3.2569 | 1.0919 | 3.9051 | 2.6337 | 2.1043 | 2.1185 | C4 | 2.4344 | 1.3421 | 2.8305 | | 3.9781 | 2.1413 | 2.6968 | 1.0867 | 1.0870 | 4.6731 | 4.4947 | C5 | 2.3692 | 3.5153 | 1.3381 | 3.9781 | | 4.3693 | 2.1507 | 5.0640 | 3.6131 | 1.0869 | 1.0875 | H6 | 2.0268 | 1.0886 | 3.2569 | 2.1413 | 4.3693 | | 3.5310 | 2.4656 | 3.1193 | 5.3248 | 4.5578 | H7 | 2.0922 | 2.5805 | 1.0919 | 2.6968 | 2.1507 | 3.5310 | | 3.6905 | 2.3560 | 2.4964 | 3.1137 | H8 | 3.3899 | 2.0971 | 3.9051 | 1.0867 | 5.0640 | 2.4656 | 3.6905 | | 1.8604 | 5.7471 | 5.5505 | H9 | 2.7731 | 2.1405 | 2.6337 | 1.0870 | 3.6131 | 3.1193 | 2.3560 | 1.8604 | | 4.1122 | 4.2632 | H10 | 3.3543 | 4.4072 | 2.1043 | 4.6731 | 1.0869 | 5.3248 | 2.4964 | 5.7471 | 4.1122 | | 1.8695 | H11 | 2.6298 | 3.8548 | 2.1185 | 4.4947 | 1.0875 | 4.5578 | 3.1137 | 5.5505 | 4.2632 | 1.8695 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
C2 |
C4 |
126.925 |
|
O1 |
C2 |
H6 |
109.889 |
| O1 |
C3 |
C5 |
120.916 |
|
O1 |
C3 |
H7 |
114.757 |
| C2 |
O1 |
C3 |
116.449 |
|
C2 |
C4 |
H8 |
119.033 |
| C2 |
C4 |
H9 |
123.229 |
|
C3 |
C5 |
H10 |
120.042 |
| C3 |
C5 |
H11 |
121.364 |
|
C4 |
C2 |
H6 |
123.182 |
| C5 |
C3 |
H7 |
124.205 |
|
H8 |
C4 |
H9 |
117.721 |
| H10 |
C5 |
H11 |
118.589 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability