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S1C2
Vibrational Frequencies calculated at HSEh1PBE/STO-3G
Geometric Data calculated at HSEh1PBE/STO-3G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at HSEh1PBE/STO-3G
| hartrees |
Energy at 0K | -228.024666 |
Energy at 298.15K | -228.030423 |
HF Energy | -228.024666 |
Nuclear repulsion energy | 158.866671 |
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 HSEh1PBE/STO-3G
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 |
3620 |
3197 |
2.31 |
|
|
|
2 |
A |
3620 |
3197 |
0.45 |
|
|
|
3 |
A |
3487 |
3080 |
2.10 |
|
|
|
4 |
A |
3475 |
3069 |
2.98 |
|
|
|
5 |
A |
3459 |
3054 |
48.44 |
|
|
|
6 |
A |
3448 |
3045 |
63.31 |
|
|
|
7 |
A |
1865 |
1647 |
140.75 |
|
|
|
8 |
A |
1855 |
1639 |
40.85 |
|
|
|
9 |
A |
1574 |
1390 |
8.35 |
|
|
|
10 |
A |
1552 |
1371 |
27.48 |
|
|
|
11 |
A |
1426 |
1260 |
7.48 |
|
|
|
12 |
A |
1401 |
1238 |
17.11 |
|
|
|
13 |
A |
1316 |
1162 |
156.99 |
|
|
|
14 |
A |
1187 |
1049 |
5.21 |
|
|
|
15 |
A |
1078 |
952 |
20.52 |
|
|
|
16 |
A |
1071 |
946 |
7.65 |
|
|
|
17 |
A |
1065 |
941 |
17.21 |
|
|
|
18 |
A |
938 |
828 |
25.20 |
|
|
|
19 |
A |
926 |
818 |
3.68 |
|
|
|
20 |
A |
916 |
809 |
33.00 |
|
|
|
21 |
A |
739 |
652 |
1.15 |
|
|
|
22 |
A |
701 |
619 |
1.49 |
|
|
|
23 |
A |
619 |
547 |
0.74 |
|
|
|
24 |
A |
449 |
397 |
0.58 |
|
|
|
25 |
A |
294 |
260 |
1.18 |
|
|
|
26 |
A |
200 |
177 |
5.28 |
|
|
|
27 |
A |
94 |
83 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21188.1 cm
-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 18711.2 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 HSEh1PBE/STO-3G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
-0.065 |
-0.832 |
0.033 |
C2 |
1.306 |
-0.497 |
0.023 |
C3 |
-0.925 |
0.276 |
0.225 |
C4 |
1.882 |
0.700 |
-0.130 |
C5 |
-2.208 |
0.213 |
-0.144 |
H6 |
1.901 |
-1.417 |
0.129 |
H7 |
-0.496 |
1.145 |
0.748 |
H8 |
2.970 |
0.776 |
-0.121 |
H9 |
1.321 |
1.623 |
-0.275 |
H10 |
-2.888 |
1.037 |
0.075 |
H11 |
-2.615 |
-0.659 |
-0.660 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
O1 | | 1.4111 | 1.4159 | 2.4827 | 2.3904 | 2.0541 | 2.1459 | 3.4381 | 2.8363 | 3.3856 | 2.6477 |
C2 | 1.4111 | | 2.3702 | 1.3375 | 3.5886 | 1.1011 | 2.5440 | 2.1005 | 2.1415 | 4.4658 | 3.9827 | C3 | 1.4159 | 2.3702 | | 2.8614 | 1.3359 | 3.2968 | 1.1011 | 3.9424 | 2.6669 | 2.1100 | 2.1241 | C4 | 2.4827 | 1.3375 | 2.8614 | | 4.1190 | 2.1331 | 2.5744 | 1.0905 | 1.0900 | 4.7862 | 4.7274 | C5 | 2.3904 | 3.5886 | 1.3359 | 4.1190 | | 4.4292 | 2.1432 | 5.2084 | 3.8031 | 1.0910 | 1.0919 | H6 | 2.0541 | 1.1011 | 3.2968 | 2.1331 | 4.4292 | | 3.5637 | 2.4529 | 3.1217 | 5.3819 | 4.6466 | H7 | 2.1459 | 2.5440 | 1.1011 | 2.5744 | 2.1432 | 3.5637 | | 3.5926 | 2.1403 | 2.4864 | 3.1184 | H8 | 3.4381 | 2.1005 | 3.9424 | 1.0905 | 5.2084 | 2.4529 | 3.5926 | | 1.8596 | 5.8666 | 5.7912 | H9 | 2.8363 | 2.1415 | 2.6669 | 1.0900 | 3.8031 | 3.1217 | 2.1403 | 1.8596 | | 4.2642 | 4.5662 | H10 | 3.3856 | 4.4658 | 2.1100 | 4.7862 | 1.0910 | 5.3819 | 2.4864 | 5.8666 | 4.2642 | | 1.8692 | H11 | 2.6477 | 3.9827 | 2.1241 | 4.7274 | 1.0919 | 4.6466 | 3.1184 | 5.7912 | 4.5662 | 1.8692 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
C4 |
129.164 |
|
O1 |
C2 |
H6 |
109.072 |
O1 |
C3 |
C5 |
120.574 |
|
O1 |
C3 |
H7 |
116.429 |
C2 |
O1 |
C3 |
113.941 |
|
C2 |
C4 |
H8 |
119.449 |
C2 |
C4 |
H9 |
123.498 |
|
C3 |
C5 |
H10 |
120.450 |
C3 |
C5 |
H11 |
121.740 |
|
C4 |
C2 |
H6 |
121.728 |
C5 |
C3 |
H7 |
122.865 |
|
H8 |
C4 |
H9 |
117.051 |
H10 |
C5 |
H11 |
117.806 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.152 |
|
|
|
2 |
C |
0.009 |
|
|
|
3 |
C |
0.010 |
|
|
|
4 |
C |
-0.207 |
|
|
|
5 |
C |
-0.192 |
|
|
|
6 |
H |
0.094 |
|
|
|
7 |
H |
0.091 |
|
|
|
8 |
H |
0.088 |
|
|
|
9 |
H |
0.082 |
|
|
|
10 |
H |
0.088 |
|
|
|
11 |
H |
0.090 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.310 |
0.660 |
0.250 |
0.771 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.003 |
-1.142 |
0.373 |
y |
-1.142 |
-27.218 |
0.555 |
z |
0.373 |
0.555 |
-29.309 |
|
Traceless |
| x | y | z |
x |
2.261 |
-1.142 |
0.373 |
y |
-1.142 |
0.438 |
0.555 |
z |
0.373 |
0.555 |
-2.699 |
|
Polar |
3z2-r2 | -5.397 |
x2-y2 | 1.215 |
xy | -1.142 |
xz | 0.373 |
yz | 0.555 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.403 |
0.265 |
0.390 |
y |
0.265 |
3.753 |
0.170 |
z |
0.390 |
0.170 |
1.173 |
<r2> (average value of r
2) Å
2
<r2> |
133.096 |
(<r2>)1/2 |
11.537 |