Vibrational Frequencies calculated at B3LYP/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 |
3505 |
3372 |
2.10 |
|
|
|
2 |
A |
3304 |
3179 |
176.21 |
|
|
|
3 |
A |
3118 |
3000 |
26.80 |
|
|
|
4 |
A |
3081 |
2964 |
62.88 |
|
|
|
5 |
A |
3064 |
2948 |
36.59 |
|
|
|
6 |
A |
3048 |
2932 |
38.15 |
|
|
|
7 |
A |
3010 |
2896 |
45.57 |
|
|
|
8 |
A |
2933 |
2822 |
92.39 |
|
|
|
9 |
A |
1590 |
1530 |
9.95 |
|
|
|
10 |
A |
1574 |
1515 |
1.82 |
|
|
|
11 |
A |
1544 |
1485 |
109.28 |
|
|
|
12 |
A |
1521 |
1463 |
6.85 |
|
|
|
13 |
A |
1453 |
1398 |
6.09 |
|
|
|
14 |
A |
1423 |
1369 |
5.02 |
|
|
|
15 |
A |
1409 |
1356 |
1.81 |
|
|
|
16 |
A |
1327 |
1277 |
21.10 |
|
|
|
17 |
A |
1299 |
1250 |
2.98 |
|
|
|
18 |
A |
1230 |
1183 |
31.12 |
|
|
|
19 |
A |
1216 |
1170 |
22.15 |
|
|
|
20 |
A |
1137 |
1094 |
19.25 |
|
|
|
21 |
A |
1058 |
1018 |
74.29 |
|
|
|
22 |
A |
1046 |
1007 |
8.18 |
|
|
|
23 |
A |
962 |
925 |
3.08 |
|
|
|
24 |
A |
923 |
888 |
4.48 |
|
|
|
25 |
A |
900 |
866 |
31.24 |
|
|
|
26 |
A |
814 |
783 |
5.52 |
|
|
|
27 |
A |
733 |
705 |
155.07 |
|
|
|
28 |
A |
512 |
493 |
3.73 |
|
|
|
29 |
A |
381 |
367 |
2.11 |
|
|
|
30 |
A |
348 |
335 |
9.05 |
|
|
|
31 |
A |
291 |
280 |
95.99 |
|
|
|
32 |
A |
278 |
268 |
15.09 |
|
|
|
33 |
A |
111 |
107 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25072.8 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 24120.1 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.439 |
|
|
|
2 |
C |
-0.145 |
|
|
|
3 |
C |
-0.109 |
|
|
|
4 |
H |
0.220 |
|
|
|
5 |
H |
0.187 |
|
|
|
6 |
O |
-0.546 |
|
|
|
7 |
O |
-0.586 |
|
|
|
8 |
H |
0.354 |
|
|
|
9 |
H |
0.350 |
|
|
|
10 |
H |
0.191 |
|
|
|
11 |
H |
0.183 |
|
|
|
12 |
H |
0.147 |
|
|
|
13 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.598 |
1.516 |
1.342 |
4.129 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.360 |
-5.019 |
1.579 |
y |
-5.019 |
-30.290 |
-1.508 |
z |
1.579 |
-1.508 |
-31.445 |
|
Traceless |
| x | y | z |
x |
0.507 |
-5.019 |
1.579 |
y |
-5.019 |
0.613 |
-1.508 |
z |
1.579 |
-1.508 |
-1.120 |
|
Polar |
3z2-r2 | -2.240 |
x2-y2 | -0.070 |
xy | -5.019 |
xz | 1.579 |
yz | -1.508 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.096 |
-0.313 |
0.201 |
y |
-0.313 |
5.817 |
0.048 |
z |
0.201 |
0.048 |
4.745 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |