Vibrational Frequencies calculated at HF/aug-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 |
4111 |
3744 |
116.49 |
|
|
|
2 |
A |
3272 |
2979 |
36.19 |
|
|
|
3 |
A |
3237 |
2948 |
50.21 |
|
|
|
4 |
A |
3235 |
2945 |
55.38 |
|
|
|
5 |
A |
3212 |
2925 |
0.37 |
|
|
|
6 |
A |
3203 |
2917 |
19.55 |
|
|
|
7 |
A |
3179 |
2895 |
14.87 |
|
|
|
8 |
A |
3163 |
2880 |
36.45 |
|
|
|
9 |
A |
1980 |
1803 |
459.41 |
|
|
|
10 |
A |
1609 |
1465 |
7.49 |
|
|
|
11 |
A |
1594 |
1451 |
8.61 |
|
|
|
12 |
A |
1591 |
1449 |
1.15 |
|
|
|
13 |
A |
1587 |
1445 |
10.68 |
|
|
|
14 |
A |
1529 |
1392 |
17.29 |
|
|
|
15 |
A |
1510 |
1375 |
29.03 |
|
|
|
16 |
A |
1481 |
1349 |
47.01 |
|
|
|
17 |
A |
1422 |
1295 |
1.33 |
|
|
|
18 |
A |
1395 |
1270 |
0.95 |
|
|
|
19 |
A |
1365 |
1243 |
80.14 |
|
|
|
20 |
A |
1320 |
1202 |
125.47 |
|
|
|
21 |
A |
1201 |
1094 |
7.81 |
|
|
|
22 |
A |
1174 |
1069 |
75.56 |
|
|
|
23 |
A |
1114 |
1014 |
1.52 |
|
|
|
24 |
A |
982 |
894 |
0.70 |
|
|
|
25 |
A |
961 |
875 |
2.52 |
|
|
|
26 |
A |
941 |
857 |
6.30 |
|
|
|
27 |
A |
807 |
735 |
29.94 |
|
|
|
28 |
A |
792 |
721 |
14.84 |
|
|
|
29 |
A |
660 |
601 |
74.06 |
|
|
|
30 |
A |
615 |
560 |
80.42 |
|
|
|
31 |
A |
461 |
420 |
4.00 |
|
|
|
32 |
A |
352 |
321 |
1.63 |
|
|
|
33 |
A |
263 |
240 |
0.02 |
|
|
|
34 |
A |
200 |
183 |
0.20 |
|
|
|
35 |
A |
96 |
87 |
0.52 |
|
|
|
36 |
A |
39 |
35 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 27826.0 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 25338.3 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.131 |
|
|
|
2 |
C |
0.279 |
|
|
|
3 |
C |
0.074 |
|
|
|
4 |
C |
0.419 |
|
|
|
5 |
O |
-0.666 |
|
|
|
6 |
O |
-0.760 |
|
|
|
7 |
H |
-0.110 |
|
|
|
8 |
H |
-0.053 |
|
|
|
9 |
H |
-0.148 |
|
|
|
10 |
H |
-0.135 |
|
|
|
11 |
H |
-0.072 |
|
|
|
12 |
H |
-0.061 |
|
|
|
13 |
H |
-0.059 |
|
|
|
14 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.440 |
1.536 |
0.370 |
2.138 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.674 |
5.632 |
0.243 |
y |
5.632 |
-40.271 |
-1.622 |
z |
0.243 |
-1.622 |
-36.421 |
|
Traceless |
| x | y | z |
x |
1.672 |
5.632 |
0.243 |
y |
5.632 |
-3.723 |
-1.622 |
z |
0.243 |
-1.622 |
2.051 |
|
Polar |
3z2-r2 | 4.102 |
x2-y2 | 3.597 |
xy | 5.632 |
xz | 0.243 |
yz | -1.622 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.246 |
-0.174 |
-0.258 |
y |
-0.174 |
7.657 |
0.056 |
z |
-0.258 |
0.056 |
6.860 |
<r2> (average value of r
2) Å
2
<r2> |
207.689 |
(<r2>)1/2 |
14.411 |