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S1C2
Vibrational Frequencies calculated at QCISD(T)/cc-pVDZ
Geometric Data calculated at QCISD(T)/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(T)/cc-pVDZ
| | hartrees |
| Energy at 0K | -230.572649 |
| Energy at 298.15K | -230.578623 |
| HF Energy | -229.777273 |
| Nuclear repulsion energy | 160.203515 |
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 QCISD(T)/cc-pVDZ
| 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 |
3284 |
3130 |
|
|
|
|
| 2 |
A |
3282 |
3129 |
|
|
|
|
| 3 |
A |
3218 |
3067 |
|
|
|
|
| 4 |
A |
3184 |
3035 |
|
|
|
|
| 5 |
A |
3180 |
3031 |
|
|
|
|
| 6 |
A |
3165 |
3016 |
|
|
|
|
| 7 |
A |
1701 |
1621 |
|
|
|
|
| 8 |
A |
1685 |
1606 |
|
|
|
|
| 9 |
A |
1431 |
1364 |
|
|
|
|
| 10 |
A |
1412 |
1346 |
|
|
|
|
| 11 |
A |
1346 |
1283 |
|
|
|
|
| 12 |
A |
1310 |
1248 |
|
|
|
|
| 13 |
A |
1237 |
1179 |
|
|
|
|
| 14 |
A |
1130 |
1077 |
|
|
|
|
| 15 |
A |
1003 |
956 |
|
|
|
|
| 16 |
A |
976 |
930 |
|
|
|
|
| 17 |
A |
962 |
917 |
|
|
|
|
| 18 |
A |
882 |
841 |
|
|
|
|
| 19 |
A |
842 |
802 |
|
|
|
|
| 20 |
A |
818 |
780 |
|
|
|
|
| 21 |
A |
725 |
691 |
|
|
|
|
| 22 |
A |
702 |
669 |
|
|
|
|
| 23 |
A |
578 |
551 |
|
|
|
|
| 24 |
A |
448 |
427 |
|
|
|
|
| 25 |
A |
290 |
276 |
|
|
|
|
| 26 |
A |
196 |
187 |
|
|
|
|
| 27 |
A |
85 |
81 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19534.5 cm
-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 18618.3 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 QCISD(T)/cc-pVDZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
-0.042 |
-0.837 |
0.055 |
| C2 |
1.290 |
-0.492 |
-0.012 |
| C3 |
-0.921 |
0.192 |
0.340 |
| C4 |
1.810 |
0.748 |
-0.150 |
| C5 |
-2.145 |
0.242 |
-0.221 |
| H6 |
1.915 |
-1.392 |
0.044 |
| H7 |
-0.566 |
0.913 |
1.092 |
| H8 |
2.899 |
0.859 |
-0.182 |
| H9 |
1.191 |
1.647 |
-0.253 |
| H10 |
-2.853 |
1.018 |
0.089 |
| H11 |
-2.452 |
-0.495 |
-0.972 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 | | 1.3770 | 1.3834 | 2.4461 | 2.3803 | 2.0336 | 2.1004 | 3.4029 | 2.7896 | 3.3683 | 2.6427 |
C2 | 1.3770 | | 2.3414 | 1.3523 | 3.5190 | 1.0966 | 2.5767 | 2.1082 | 2.1546 | 4.4107 | 3.8634 | C3 | 1.3834 | 2.3414 | | 2.8300 | 1.3477 | 3.2618 | 1.1006 | 3.9132 | 2.6324 | 2.1158 | 2.1306 | C4 | 2.4461 | 1.3523 | 2.8300 | | 3.9883 | 2.1513 | 2.6861 | 1.0952 | 1.0956 | 4.6767 | 4.5157 | C5 | 2.3803 | 3.5190 | 1.3477 | 3.9883 | | 4.3845 | 2.1610 | 5.0822 | 3.6203 | 1.0952 | 1.0961 | H6 | 2.0336 | 1.0966 | 3.2618 | 2.1513 | 4.3845 | | 3.5446 | 2.4668 | 3.1373 | 5.3423 | 4.5726 | H7 | 2.1004 | 2.5767 | 1.1006 | 2.6861 | 2.1610 | 3.5446 | | 3.6926 | 2.3316 | 2.4995 | 3.1310 | H8 | 3.4029 | 2.1082 | 3.9132 | 1.0952 | 5.0822 | 2.4668 | 3.6926 | | 1.8821 | 5.7606 | 5.5764 | H9 | 2.7896 | 2.1546 | 2.6324 | 1.0956 | 3.6203 | 3.1373 | 2.3316 | 1.8821 | | 4.1068 | 4.2872 | H10 | 3.3683 | 4.4107 | 2.1158 | 4.6767 | 1.0952 | 5.3423 | 2.4995 | 5.7606 | 4.1068 | | 1.8913 | H11 | 2.6427 | 3.8634 | 2.1306 | 4.5157 | 1.0961 | 4.5726 | 3.1310 | 5.5764 | 4.2872 | 1.8913 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
C2 |
C4 |
127.332 |
|
O1 |
C2 |
H6 |
110.080 |
| O1 |
C3 |
C5 |
121.277 |
|
O1 |
C3 |
H7 |
115.000 |
| C2 |
O1 |
C3 |
116.031 |
|
C2 |
C4 |
H8 |
118.563 |
| C2 |
C4 |
H9 |
122.990 |
|
C3 |
C5 |
H10 |
119.664 |
| C3 |
C5 |
H11 |
120.998 |
|
C4 |
C2 |
H6 |
122.580 |
| C5 |
C3 |
H7 |
123.624 |
|
H8 |
C4 |
H9 |
118.431 |
| H10 |
C5 |
H11 |
119.329 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability