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S1C2
Vibrational Frequencies calculated at MP3/6-31G*
Geometric Data calculated at MP3/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3/6-31G*
| hartrees |
Energy at 0K | -268.509648 |
Energy at 298.15K | -268.516247 |
HF Energy | -267.666693 |
Nuclear repulsion energy | 222.337262 |
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 MP3/6-31G*
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' |
3345 |
3140 |
1.57 |
|
|
|
2 |
A' |
3317 |
3114 |
0.83 |
|
|
|
3 |
A' |
3305 |
3103 |
4.20 |
|
|
|
4 |
A' |
3201 |
3005 |
10.66 |
|
|
|
5 |
A' |
3106 |
2915 |
18.99 |
|
|
|
6 |
A' |
1714 |
1609 |
10.46 |
|
|
|
7 |
A' |
1614 |
1515 |
20.58 |
|
|
|
8 |
A' |
1556 |
1460 |
7.64 |
|
|
|
9 |
A' |
1480 |
1389 |
6.27 |
|
|
|
10 |
A' |
1463 |
1373 |
0.62 |
|
|
|
11 |
A' |
1322 |
1241 |
28.53 |
|
|
|
12 |
A' |
1285 |
1206 |
2.10 |
|
|
|
13 |
A' |
1221 |
1146 |
23.46 |
|
|
|
14 |
A' |
1153 |
1083 |
8.15 |
|
|
|
15 |
A' |
1069 |
1004 |
16.96 |
|
|
|
16 |
A' |
1025 |
962 |
1.40 |
|
|
|
17 |
A' |
966 |
906 |
21.84 |
|
|
|
18 |
A' |
915 |
859 |
3.37 |
|
|
|
19 |
A' |
673 |
631 |
1.28 |
|
|
|
20 |
A' |
340 |
319 |
2.08 |
|
|
|
21 |
A" |
3173 |
2978 |
13.10 |
|
|
|
22 |
A" |
1534 |
1439 |
7.03 |
|
|
|
23 |
A" |
1095 |
1028 |
1.62 |
|
|
|
24 |
A" |
803 |
754 |
8.03 |
|
|
|
25 |
A" |
777 |
729 |
22.03 |
|
|
|
26 |
A" |
738 |
692 |
38.66 |
|
|
|
27 |
A" |
625 |
587 |
11.22 |
|
|
|
28 |
A" |
583 |
547 |
0.87 |
|
|
|
29 |
A" |
242 |
227 |
5.33 |
|
|
|
30 |
A" |
128 |
121 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21884.1 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 20540.4 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 MP3/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
1.037 |
-0.247 |
0.000 |
C2 |
0.000 |
0.646 |
0.000 |
C3 |
0.488 |
-1.498 |
0.000 |
C4 |
-1.185 |
-0.021 |
0.000 |
C5 |
-0.866 |
-1.424 |
0.000 |
C6 |
0.371 |
2.088 |
0.000 |
H7 |
1.190 |
-2.318 |
0.000 |
H8 |
-2.169 |
0.426 |
0.000 |
H9 |
-1.556 |
-2.256 |
0.000 |
H10 |
-0.535 |
2.699 |
0.000 |
H11 |
0.963 |
2.343 |
0.885 |
H12 |
0.963 |
2.343 |
-0.885 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
O1 | | 1.3687 | 1.3661 | 2.2339 | 2.2380 | 2.4291 | 2.0763 | 3.2768 | 3.2806 | 3.3400 | 2.7379 | 2.7379 |
C2 | 1.3687 | | 2.1985 | 1.3597 | 2.2439 | 1.4897 | 3.1935 | 2.1805 | 3.2926 | 2.1224 | 2.1423 | 2.1423 | C3 | 1.3661 | 2.1985 | | 2.2318 | 1.3562 | 3.5885 | 1.0791 | 3.2810 | 2.1805 | 4.3204 | 3.9697 | 3.9697 | C4 | 2.2339 | 1.3597 | 2.2318 | | 1.4392 | 2.6211 | 3.3039 | 1.0812 | 2.2655 | 2.7970 | 3.3139 | 3.3139 | C5 | 2.2380 | 2.2439 | 1.3562 | 1.4392 | | 3.7242 | 2.2416 | 2.2634 | 1.0807 | 4.1371 | 4.2798 | 4.2798 | C6 | 2.4291 | 1.4897 | 3.5885 | 2.6211 | 3.7242 | | 4.4820 | 3.0357 | 4.7525 | 1.0925 | 1.0947 | 1.0947 | H7 | 2.0763 | 3.1935 | 1.0791 | 3.3039 | 2.2416 | 4.4820 | | 4.3375 | 2.7469 | 5.3056 | 4.7492 | 4.7492 | H8 | 3.2768 | 2.1805 | 3.2810 | 1.0812 | 2.2634 | 3.0357 | 4.3375 | | 2.7511 | 2.7998 | 3.7770 | 3.7770 | H9 | 3.2806 | 3.2926 | 2.1805 | 2.2655 | 1.0807 | 4.7525 | 2.7469 | 2.7511 | | 5.0594 | 5.3173 | 5.3173 | H10 | 3.3400 | 2.1224 | 4.3204 | 2.7970 | 4.1371 | 1.0925 | 5.3056 | 2.7998 | 5.0594 | | 1.7759 | 1.7759 | H11 | 2.7379 | 2.1423 | 3.9697 | 3.3139 | 4.2798 | 1.0947 | 4.7492 | 3.7770 | 5.3173 | 1.7759 | | 1.7701 | H12 | 2.7379 | 2.1423 | 3.9697 | 3.3139 | 4.2798 | 1.0947 | 4.7492 | 3.7770 | 5.3173 | 1.7759 | 1.7701 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C4 |
109.922 |
|
O1 |
C2 |
C6 |
116.314 |
O1 |
C3 |
C5 |
110.595 |
|
O1 |
C3 |
H7 |
115.739 |
C2 |
O1 |
C3 |
107.011 |
|
C2 |
C4 |
C5 |
106.554 |
C2 |
C4 |
H8 |
126.213 |
|
C2 |
C6 |
H10 |
109.595 |
C2 |
C6 |
H11 |
111.057 |
|
C2 |
C6 |
H12 |
111.057 |
C3 |
C5 |
C6 |
73.720 |
|
C3 |
C5 |
H9 |
126.593 |
C4 |
C2 |
C6 |
133.764 |
|
C4 |
C5 |
H9 |
127.487 |
C5 |
C3 |
H7 |
133.666 |
|
C5 |
C4 |
H8 |
127.233 |
H10 |
C6 |
H11 |
108.576 |
|
H10 |
C6 |
H12 |
108.576 |
H11 |
C6 |
H12 |
107.901 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability