Vibrational Frequencies calculated at B3LYP/cc-pVTZ
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 |
3125 |
3021 |
9.43 |
|
|
|
2 |
A |
3114 |
3010 |
25.92 |
|
|
|
3 |
A |
3104 |
3000 |
16.46 |
|
|
|
4 |
A |
3059 |
2957 |
22.44 |
|
|
|
5 |
A |
3047 |
2946 |
5.90 |
|
|
|
6 |
A |
3036 |
2935 |
39.56 |
|
|
|
7 |
A |
1858 |
1796 |
402.43 |
|
|
|
8 |
A |
1530 |
1479 |
0.66 |
|
|
|
9 |
A |
1503 |
1453 |
5.69 |
|
|
|
10 |
A |
1469 |
1420 |
7.96 |
|
|
|
11 |
A |
1398 |
1352 |
16.27 |
|
|
|
12 |
A |
1346 |
1301 |
0.90 |
|
|
|
13 |
A |
1307 |
1264 |
5.87 |
|
|
|
14 |
A |
1261 |
1219 |
7.12 |
|
|
|
15 |
A |
1221 |
1180 |
9.22 |
|
|
|
16 |
A |
1200 |
1160 |
2.87 |
|
|
|
17 |
A |
1163 |
1124 |
216.66 |
|
|
|
18 |
A |
1099 |
1063 |
9.20 |
|
|
|
19 |
A |
1054 |
1019 |
75.98 |
|
|
|
20 |
A |
1009 |
975 |
20.58 |
|
|
|
21 |
A |
933 |
902 |
4.89 |
|
|
|
22 |
A |
895 |
865 |
8.19 |
|
|
|
23 |
A |
874 |
845 |
20.19 |
|
|
|
24 |
A |
803 |
776 |
4.07 |
|
|
|
25 |
A |
684 |
661 |
4.29 |
|
|
|
26 |
A |
642 |
620 |
4.82 |
|
|
|
27 |
A |
537 |
519 |
3.29 |
|
|
|
28 |
A |
490 |
473 |
3.02 |
|
|
|
29 |
A |
200 |
194 |
1.71 |
|
|
|
30 |
A |
147 |
142 |
1.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21554.1 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 20834.2 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.262 |
|
|
|
2 |
C |
-0.218 |
|
|
|
3 |
C |
-0.199 |
|
|
|
4 |
C |
0.017 |
|
|
|
5 |
O |
-0.208 |
|
|
|
6 |
O |
-0.277 |
|
|
|
7 |
H |
0.120 |
|
|
|
8 |
H |
0.118 |
|
|
|
9 |
H |
0.104 |
|
|
|
10 |
H |
0.102 |
|
|
|
11 |
H |
0.096 |
|
|
|
12 |
H |
0.084 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.311 |
1.471 |
0.376 |
4.571 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.730 |
1.745 |
0.247 |
y |
1.745 |
-35.422 |
-0.087 |
z |
0.247 |
-0.087 |
-33.672 |
|
Traceless |
| x | y | z |
x |
-6.183 |
1.745 |
0.247 |
y |
1.745 |
1.779 |
-0.087 |
z |
0.247 |
-0.087 |
4.404 |
|
Polar |
3z2-r2 | 8.808 |
x2-y2 | -5.308 |
xy | 1.745 |
xz | 0.247 |
yz | -0.087 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.771 |
0.383 |
-0.072 |
y |
0.383 |
7.243 |
0.012 |
z |
-0.072 |
0.012 |
5.937 |
<r2> (average value of r
2) Å
2
<r2> |
140.171 |
(<r2>)1/2 |
11.839 |