Vibrational Frequencies calculated at HF/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' |
3326 |
3020 |
11.04 |
70.79 |
0.69 |
0.82 |
2 |
A' |
3266 |
2966 |
40.97 |
75.36 |
0.69 |
0.82 |
3 |
A' |
3227 |
2930 |
16.57 |
119.76 |
0.12 |
0.21 |
4 |
A' |
3207 |
2912 |
4.74 |
128.61 |
0.01 |
0.02 |
5 |
A' |
3187 |
2894 |
24.52 |
110.06 |
0.01 |
0.03 |
6 |
A' |
2006 |
1821 |
356.73 |
3.71 |
0.71 |
0.83 |
7 |
A' |
1631 |
1481 |
3.66 |
2.75 |
0.75 |
0.85 |
8 |
A' |
1598 |
1451 |
3.37 |
15.16 |
0.73 |
0.85 |
9 |
A' |
1567 |
1423 |
21.99 |
7.67 |
0.74 |
0.85 |
10 |
A' |
1558 |
1415 |
5.66 |
6.69 |
0.52 |
0.68 |
11 |
A' |
1526 |
1385 |
148.12 |
1.60 |
0.75 |
0.85 |
12 |
A' |
1498 |
1360 |
11.19 |
0.49 |
0.50 |
0.66 |
13 |
A' |
1410 |
1280 |
483.84 |
0.72 |
0.75 |
0.85 |
14 |
A' |
1234 |
1120 |
39.19 |
7.67 |
0.15 |
0.27 |
15 |
A' |
1182 |
1073 |
89.38 |
3.53 |
0.59 |
0.74 |
16 |
A' |
1094 |
993 |
4.26 |
2.61 |
0.25 |
0.40 |
17 |
A' |
1028 |
934 |
4.85 |
2.10 |
0.37 |
0.54 |
18 |
A' |
945 |
858 |
12.75 |
7.72 |
0.32 |
0.49 |
19 |
A' |
691 |
628 |
12.98 |
7.56 |
0.31 |
0.47 |
20 |
A' |
458 |
415 |
1.13 |
0.25 |
0.65 |
0.79 |
21 |
A' |
397 |
361 |
11.48 |
2.30 |
0.30 |
0.46 |
22 |
A' |
207 |
188 |
5.63 |
0.29 |
0.67 |
0.80 |
23 |
A" |
3288 |
2985 |
65.34 |
2.72 |
0.75 |
0.86 |
24 |
A" |
3282 |
2980 |
7.75 |
65.37 |
0.75 |
0.86 |
25 |
A" |
3261 |
2961 |
1.22 |
119.76 |
0.75 |
0.86 |
26 |
A" |
1580 |
1435 |
5.62 |
12.82 |
0.75 |
0.86 |
27 |
A" |
1575 |
1430 |
7.06 |
12.07 |
0.75 |
0.86 |
28 |
A" |
1402 |
1273 |
1.78 |
7.02 |
0.75 |
0.86 |
29 |
A" |
1277 |
1160 |
5.98 |
0.55 |
0.75 |
0.86 |
30 |
A" |
1164 |
1057 |
10.69 |
0.29 |
0.75 |
0.86 |
31 |
A" |
870 |
790 |
0.08 |
0.15 |
0.75 |
0.86 |
32 |
A" |
665 |
604 |
11.61 |
1.05 |
0.75 |
0.86 |
33 |
A" |
289 |
262 |
1.11 |
0.01 |
0.75 |
0.86 |
34 |
A" |
157 |
142 |
5.20 |
0.01 |
0.75 |
0.86 |
35 |
A" |
99 |
90 |
0.16 |
0.06 |
0.75 |
0.86 |
36 |
A" |
75 |
69 |
0.81 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 27612.2 cm
-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 25071.9 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.002 |
|
|
|
2 |
C |
0.313 |
|
|
|
3 |
O |
-0.443 |
|
|
|
4 |
O |
-0.368 |
|
|
|
5 |
C |
0.157 |
|
|
|
6 |
C |
-0.044 |
|
|
|
7 |
H |
0.060 |
|
|
|
8 |
H |
0.062 |
|
|
|
9 |
H |
0.062 |
|
|
|
10 |
H |
0.040 |
|
|
|
11 |
H |
0.040 |
|
|
|
12 |
H |
0.034 |
|
|
|
13 |
H |
0.042 |
|
|
|
14 |
H |
0.042 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.197 |
2.058 |
0.000 |
2.068 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.527 |
-1.057 |
0.000 |
y |
-1.057 |
-43.253 |
0.000 |
z |
0.000 |
0.000 |
-35.387 |
|
Traceless |
| x | y | z |
x |
8.793 |
-1.057 |
0.000 |
y |
-1.057 |
-10.296 |
0.000 |
z |
0.000 |
0.000 |
1.503 |
|
Polar |
3z2-r2 | 3.006 |
x2-y2 | 12.726 |
xy | -1.057 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.893 |
0.362 |
0.000 |
y |
0.362 |
7.079 |
0.000 |
z |
0.000 |
0.000 |
5.609 |
<r2> (average value of r
2) Å
2
<r2> |
199.143 |
(<r2>)1/2 |
14.112 |