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S1C2
Vibrational Frequencies calculated at QCISD/3-21G
Geometric Data calculated at QCISD/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD/3-21G
| hartrees |
Energy at 0K | -231.416604 |
Energy at 298.15K | -231.427854 |
HF Energy | -230.870458 |
Nuclear repulsion energy | 196.812818 |
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/3-21G
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 |
3448 |
3341 |
4.58 |
|
|
|
2 |
A |
3113 |
3017 |
47.67 |
|
|
|
3 |
A |
3111 |
3016 |
31.74 |
|
|
|
4 |
A |
3105 |
3010 |
0.69 |
|
|
|
5 |
A |
3105 |
3009 |
1.42 |
|
|
|
6 |
A |
3085 |
2990 |
43.54 |
|
|
|
7 |
A |
3079 |
2984 |
4.12 |
|
|
|
8 |
A |
3037 |
2943 |
7.21 |
|
|
|
9 |
A |
3020 |
2927 |
26.57 |
|
|
|
10 |
A |
3015 |
2922 |
11.27 |
|
|
|
11 |
A |
1591 |
1542 |
10.54 |
|
|
|
12 |
A |
1578 |
1530 |
7.31 |
|
|
|
13 |
A |
1575 |
1526 |
3.30 |
|
|
|
14 |
A |
1566 |
1517 |
0.16 |
|
|
|
15 |
A |
1562 |
1514 |
0.00 |
|
|
|
16 |
A |
1554 |
1506 |
0.07 |
|
|
|
17 |
A |
1483 |
1438 |
2.17 |
|
|
|
18 |
A |
1458 |
1413 |
12.30 |
|
|
|
19 |
A |
1458 |
1413 |
14.73 |
|
|
|
20 |
A |
1415 |
1372 |
28.93 |
|
|
|
21 |
A |
1292 |
1253 |
25.93 |
|
|
|
22 |
A |
1287 |
1248 |
31.74 |
|
|
|
23 |
A |
1194 |
1157 |
50.87 |
|
|
|
24 |
A |
1088 |
1055 |
1.75 |
|
|
|
25 |
A |
1070 |
1037 |
11.73 |
|
|
|
26 |
A |
1009 |
977 |
0.01 |
|
|
|
27 |
A |
940 |
911 |
0.34 |
|
|
|
28 |
A |
928 |
900 |
27.59 |
|
|
|
29 |
A |
927 |
899 |
0.46 |
|
|
|
30 |
A |
721 |
698 |
1.97 |
|
|
|
31 |
A |
443 |
429 |
10.20 |
|
|
|
32 |
A |
439 |
426 |
10.52 |
|
|
|
33 |
A |
398 |
386 |
0.55 |
|
|
|
34 |
A |
346 |
336 |
107.09 |
|
|
|
35 |
A |
342 |
331 |
2.79 |
|
|
|
36 |
A |
336 |
326 |
22.23 |
|
|
|
37 |
A |
274 |
266 |
0.06 |
|
|
|
38 |
A |
266 |
258 |
0.31 |
|
|
|
39 |
A |
225 |
218 |
1.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 29941.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 29019.0 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 QCISD/3-21G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.001 |
0.000 |
-0.000 |
H2 |
-1.773 |
-1.271 |
-0.152 |
H3 |
-0.222 |
-2.159 |
-0.071 |
H4 |
-0.710 |
-1.333 |
-1.587 |
C5 |
-0.724 |
-1.276 |
-0.489 |
H6 |
1.975 |
-0.893 |
-0.022 |
H7 |
1.976 |
0.891 |
-0.022 |
H8 |
1.565 |
-0.001 |
-1.525 |
C9 |
1.482 |
-0.001 |
-0.430 |
H10 |
-0.220 |
2.159 |
-0.071 |
H11 |
-1.772 |
1.273 |
-0.152 |
H12 |
-0.709 |
1.333 |
-1.587 |
C13 |
-0.723 |
1.277 |
-0.489 |
H14 |
-0.872 |
0.000 |
1.808 |
O15 |
0.068 |
0.000 |
1.479 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
C1 | | 2.1876 | 2.1719 | 2.1906 | 1.5472 | 2.1666 | 2.1666 | 2.1841 | 1.5415 | 2.1719 | 2.1876 | 2.1906 | 1.5472 | 2.0084 | 1.4812 |
H2 | 2.1876 | | 1.7888 | 1.7862 | 1.1018 | 3.7691 | 4.3295 | 3.8262 | 3.5047 | 3.7663 | 2.5437 | 3.1579 | 2.7764 | 2.5038 | 2.7683 | H3 | 2.1719 | 1.7888 | | 1.7942 | 1.0983 | 2.5365 | 3.7601 | 3.1571 | 2.7733 | 4.3186 | 3.7663 | 3.8382 | 3.4975 | 2.9356 | 2.6739 | H4 | 2.1906 | 1.7862 | 1.7942 | | 1.0989 | 3.1392 | 3.8224 | 2.6373 | 2.8141 | 3.8382 | 3.1578 | 2.6659 | 2.8309 | 3.6507 | 3.4325 | C5 | 1.5472 | 1.1018 | 1.0983 | 1.0989 | | 2.7659 | 3.4936 | 2.8176 | 2.5487 | 3.4975 | 2.7765 | 2.8310 | 2.5532 | 2.6325 | 2.4761 | H6 | 2.1666 | 3.7691 | 2.5365 | 3.1392 | 2.7659 | | 1.7841 | 1.7956 | 1.0981 | 3.7601 | 4.3295 | 3.8224 | 3.4936 | 3.5007 | 2.5864 | H7 | 2.1666 | 4.3295 | 3.7601 | 3.8224 | 3.4936 | 1.7841 | | 1.7956 | 1.0981 | 2.5365 | 3.7691 | 3.1391 | 2.7659 | 3.5007 | 2.5864 | H8 | 2.1841 | 3.8262 | 3.1571 | 2.6373 | 2.8176 | 1.7956 | 1.7956 | | 1.0986 | 3.1571 | 3.8262 | 2.6373 | 2.8176 | 4.1293 | 3.3569 | C9 | 1.5415 | 3.5047 | 2.7733 | 2.8141 | 2.5487 | 1.0981 | 1.0981 | 1.0986 | | 2.7733 | 3.5047 | 2.8140 | 2.5486 | 3.2480 | 2.3758 | H10 | 2.1719 | 3.7663 | 4.3186 | 3.8382 | 3.4975 | 3.7601 | 2.5365 | 3.1571 | 2.7733 | | 1.7888 | 1.7941 | 1.0983 | 2.9356 | 2.6739 | H11 | 2.1876 | 2.5437 | 3.7663 | 3.1578 | 2.7765 | 4.3295 | 3.7691 | 3.8262 | 3.5047 | 1.7888 | | 1.7862 | 1.1018 | 2.5038 | 2.7684 | H12 | 2.1906 | 3.1579 | 3.8382 | 2.6659 | 2.8310 | 3.8224 | 3.1391 | 2.6373 | 2.8140 | 1.7941 | 1.7862 | | 1.0989 | 3.6507 | 3.4325 | C13 | 1.5472 | 2.7764 | 3.4975 | 2.8309 | 2.5532 | 3.4936 | 2.7659 | 2.8176 | 2.5486 | 1.0983 | 1.1018 | 1.0989 | | 2.6325 | 2.4761 | H14 | 2.0084 | 2.5038 | 2.9356 | 3.6507 | 2.6325 | 3.5007 | 3.5007 | 4.1293 | 3.2480 | 2.9356 | 2.5038 | 3.6507 | 2.6325 | | 0.9958 | O15 | 1.4812 | 2.7683 | 2.6739 | 3.4325 | 2.4761 | 2.5864 | 2.5864 | 3.3569 | 2.3758 | 2.6739 | 2.7684 | 3.4325 | 2.4761 | 0.9958 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H2 |
110.209 |
|
C1 |
C5 |
H3 |
109.189 |
C1 |
C5 |
H4 |
110.618 |
|
C1 |
C9 |
H6 |
109.173 |
C1 |
C9 |
H7 |
109.172 |
|
C1 |
C9 |
H8 |
110.514 |
C1 |
C13 |
H10 |
109.188 |
|
C1 |
C13 |
H11 |
110.212 |
C1 |
C13 |
H12 |
110.621 |
|
C1 |
O15 |
H14 |
106.704 |
H2 |
C5 |
H3 |
108.792 |
|
H2 |
C5 |
H4 |
108.517 |
H3 |
C5 |
H4 |
109.487 |
|
C5 |
C1 |
C9 |
111.208 |
C5 |
C1 |
C13 |
111.202 |
|
C5 |
C1 |
O15 |
109.676 |
H6 |
C9 |
H7 |
108.652 |
|
H6 |
C9 |
H8 |
109.648 |
H7 |
C9 |
H8 |
109.651 |
|
C9 |
C1 |
C13 |
111.208 |
C9 |
C1 |
O15 |
103.601 |
|
H10 |
C13 |
H11 |
108.788 |
H10 |
C13 |
H12 |
109.484 |
|
H11 |
C13 |
H12 |
108.517 |
C13 |
C1 |
O15 |
109.676 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability