Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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 |
3835 |
3701 |
25.16 |
|
|
|
2 |
A |
3751 |
3620 |
126.93 |
|
|
|
3 |
A |
3081 |
2974 |
33.50 |
|
|
|
4 |
A |
3058 |
2951 |
54.93 |
|
|
|
5 |
A |
3034 |
2928 |
31.40 |
|
|
|
6 |
A |
3011 |
2905 |
42.21 |
|
|
|
7 |
A |
2978 |
2874 |
57.99 |
|
|
|
8 |
A |
2932 |
2830 |
72.19 |
|
|
|
9 |
A |
1523 |
1470 |
2.79 |
|
|
|
10 |
A |
1511 |
1458 |
1.78 |
|
|
|
11 |
A |
1474 |
1422 |
84.19 |
|
|
|
12 |
A |
1460 |
1408 |
14.55 |
|
|
|
13 |
A |
1453 |
1402 |
2.55 |
|
|
|
14 |
A |
1396 |
1347 |
1.81 |
|
|
|
15 |
A |
1378 |
1329 |
0.22 |
|
|
|
16 |
A |
1306 |
1260 |
27.72 |
|
|
|
17 |
A |
1282 |
1237 |
3.00 |
|
|
|
18 |
A |
1229 |
1186 |
10.94 |
|
|
|
19 |
A |
1201 |
1159 |
42.82 |
|
|
|
20 |
A |
1135 |
1096 |
24.41 |
|
|
|
21 |
A |
1101 |
1063 |
87.54 |
|
|
|
22 |
A |
1081 |
1043 |
47.66 |
|
|
|
23 |
A |
962 |
928 |
1.58 |
|
|
|
24 |
A |
912 |
880 |
7.85 |
|
|
|
25 |
A |
910 |
878 |
9.65 |
|
|
|
26 |
A |
819 |
790 |
6.65 |
|
|
|
27 |
A |
539 |
520 |
127.03 |
|
|
|
28 |
A |
502 |
484 |
3.32 |
|
|
|
29 |
A |
386 |
372 |
3.92 |
|
|
|
30 |
A |
332 |
320 |
11.85 |
|
|
|
31 |
A |
277 |
267 |
64.00 |
|
|
|
32 |
A |
209 |
202 |
3.05 |
|
|
|
33 |
A |
108 |
104 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25081.4 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 24203.5 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.204 |
|
|
|
2 |
C |
-0.072 |
|
|
|
3 |
C |
-0.034 |
|
|
|
4 |
H |
0.116 |
|
|
|
5 |
H |
0.097 |
|
|
|
6 |
O |
-0.416 |
|
|
|
7 |
O |
-0.428 |
|
|
|
8 |
H |
0.294 |
|
|
|
9 |
H |
0.288 |
|
|
|
10 |
H |
0.095 |
|
|
|
11 |
H |
0.093 |
|
|
|
12 |
H |
0.071 |
|
|
|
13 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.830 |
1.204 |
1.149 |
3.283 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.396 |
-4.181 |
1.382 |
y |
-4.181 |
-30.187 |
-1.391 |
z |
1.382 |
-1.391 |
-31.370 |
|
Traceless |
| x | y | z |
x |
0.382 |
-4.181 |
1.382 |
y |
-4.181 |
0.696 |
-1.391 |
z |
1.382 |
-1.391 |
-1.078 |
|
Polar |
3z2-r2 | -2.156 |
x2-y2 | -0.209 |
xy | -4.181 |
xz | 1.382 |
yz | -1.391 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.838 |
-0.193 |
0.101 |
y |
-0.193 |
6.403 |
0.008 |
z |
0.101 |
0.008 |
5.559 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |