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S1C2
Vibrational Frequencies calculated at MP4=FULL/cc-pVDZ
Geometric Data calculated at MP4=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP4=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -230.582692 |
| Energy at 298.15K | -230.588684 |
| HF Energy | -229.777622 |
| Nuclear repulsion energy | 160.330205 |
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 MP4=FULL/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 |
3300 |
3185 |
|
|
|
|
| 2 |
A |
3298 |
3183 |
|
|
|
|
| 3 |
A |
3229 |
3116 |
|
|
|
|
| 4 |
A |
3196 |
3085 |
|
|
|
|
| 5 |
A |
3194 |
3082 |
|
|
|
|
| 6 |
A |
3174 |
3063 |
|
|
|
|
| 7 |
A |
1701 |
1641 |
|
|
|
|
| 8 |
A |
1683 |
1624 |
|
|
|
|
| 9 |
A |
1432 |
1382 |
|
|
|
|
| 10 |
A |
1414 |
1364 |
|
|
|
|
| 11 |
A |
1349 |
1302 |
|
|
|
|
| 12 |
A |
1311 |
1265 |
|
|
|
|
| 13 |
A |
1236 |
1193 |
|
|
|
|
| 14 |
A |
1130 |
1091 |
|
|
|
|
| 15 |
A |
1003 |
968 |
|
|
|
|
| 16 |
A |
981 |
947 |
|
|
|
|
| 17 |
A |
968 |
934 |
|
|
|
|
| 18 |
A |
882 |
851 |
|
|
|
|
| 19 |
A |
844 |
815 |
|
|
|
|
| 20 |
A |
820 |
792 |
|
|
|
|
| 21 |
A |
729 |
704 |
|
|
|
|
| 22 |
A |
707 |
683 |
|
|
|
|
| 23 |
A |
578 |
558 |
|
|
|
|
| 24 |
A |
449 |
433 |
|
|
|
|
| 25 |
A |
290 |
280 |
|
|
|
|
| 26 |
A |
201 |
194 |
|
|
|
|
| 27 |
A |
86 |
83 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19591.7 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 18908.0 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 MP4=FULL/cc-pVDZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
-0.042 |
-0.837 |
0.055 |
| C2 |
1.289 |
-0.492 |
-0.012 |
| C3 |
-0.920 |
0.192 |
0.338 |
| C4 |
1.809 |
0.748 |
-0.149 |
| C5 |
-2.145 |
0.242 |
-0.220 |
| H6 |
1.913 |
-1.391 |
0.045 |
| H7 |
-0.562 |
0.914 |
1.087 |
| H8 |
2.897 |
0.858 |
-0.181 |
| H9 |
1.191 |
1.645 |
-0.255 |
| H10 |
-2.850 |
1.018 |
0.091 |
| H11 |
-2.454 |
-0.496 |
-0.968 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| O1 | | 1.3761 | 1.3823 | 2.4446 | 2.3795 | 2.0314 | 2.0976 | 3.4000 | 2.7877 | 3.3655 | 2.6421 |
C2 | 1.3761 | | 2.3391 | 1.3516 | 3.5174 | 1.0955 | 2.5714 | 2.1060 | 2.1528 | 4.4067 | 3.8628 | C3 | 1.3823 | 2.3391 | | 2.8271 | 1.3465 | 3.2585 | 1.0997 | 3.9090 | 2.6298 | 2.1132 | 2.1283 | C4 | 2.4446 | 1.3516 | 2.8271 | | 3.9862 | 2.1503 | 2.6787 | 1.0939 | 1.0942 | 4.6723 | 4.5150 | C5 | 2.3795 | 3.5174 | 1.3465 | 3.9862 | | 4.3817 | 2.1594 | 5.0788 | 3.6184 | 1.0938 | 1.0947 | H6 | 2.0314 | 1.0955 | 3.2585 | 2.1503 | 4.3817 | | 3.5389 | 2.4650 | 3.1347 | 5.3372 | 4.5709 | H7 | 2.0976 | 2.5714 | 1.0997 | 2.6787 | 2.1594 | 3.5389 | | 3.6843 | 2.3251 | 2.4967 | 3.1280 | H8 | 3.4000 | 2.1060 | 3.9090 | 1.0939 | 5.0788 | 2.4650 | 3.6843 | | 1.8801 | 5.7548 | 5.5746 | H9 | 2.7877 | 2.1528 | 2.6298 | 1.0942 | 3.6184 | 3.1347 | 2.3251 | 1.8801 | | 4.1030 | 4.2860 | H10 | 3.3655 | 4.4067 | 2.1132 | 4.6723 | 1.0938 | 5.3372 | 2.4967 | 5.7548 | 4.1030 | | 1.8893 | H11 | 2.6421 | 3.8628 | 2.1283 | 4.5150 | 1.0947 | 4.5709 | 3.1280 | 5.5746 | 4.2860 | 1.8893 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
C2 |
C4 |
127.334 |
|
O1 |
C2 |
H6 |
110.033 |
| O1 |
C3 |
C5 |
121.373 |
|
O1 |
C3 |
H7 |
114.893 |
| C2 |
O1 |
C3 |
115.991 |
|
C2 |
C4 |
H8 |
118.526 |
| C2 |
C4 |
H9 |
122.989 |
|
C3 |
C5 |
H10 |
119.624 |
| C3 |
C5 |
H11 |
120.994 |
|
C4 |
C2 |
H6 |
122.626 |
| C5 |
C3 |
H7 |
123.635 |
|
H8 |
C4 |
H9 |
118.465 |
| H10 |
C5 |
H11 |
119.372 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability