Vibrational Frequencies calculated at B3LYPultrafine/TZVP
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 |
3794 |
3655 |
23.26 |
|
|
|
2 |
A |
3226 |
3108 |
13.03 |
|
|
|
3 |
A |
3210 |
3093 |
2.62 |
|
|
|
4 |
A |
3137 |
3023 |
7.99 |
|
|
|
5 |
A |
3128 |
3014 |
14.86 |
|
|
|
6 |
A |
3107 |
2993 |
33.27 |
|
|
|
7 |
A |
1506 |
1451 |
13.72 |
|
|
|
8 |
A |
1461 |
1408 |
2.88 |
|
|
|
9 |
A |
1414 |
1362 |
8.01 |
|
|
|
10 |
A |
1292 |
1245 |
53.05 |
|
|
|
11 |
A |
1223 |
1178 |
68.88 |
|
|
|
12 |
A |
1198 |
1154 |
0.20 |
|
|
|
13 |
A |
1188 |
1144 |
9.04 |
|
|
|
14 |
A |
1129 |
1088 |
0.79 |
|
|
|
15 |
A |
1074 |
1035 |
2.01 |
|
|
|
16 |
A |
1050 |
1011 |
25.73 |
|
|
|
17 |
A |
981 |
945 |
16.39 |
|
|
|
18 |
A |
929 |
895 |
24.56 |
|
|
|
19 |
A |
838 |
808 |
10.56 |
|
|
|
20 |
A |
818 |
788 |
7.59 |
|
|
|
21 |
A |
757 |
730 |
5.52 |
|
|
|
22 |
A |
414 |
399 |
11.01 |
|
|
|
23 |
A |
408 |
393 |
13.85 |
|
|
|
24 |
A |
321 |
309 |
118.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18801.9 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 18113.8 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.060 |
|
|
|
2 |
C |
-0.251 |
|
|
|
3 |
C |
-0.292 |
|
|
|
4 |
O |
-0.347 |
|
|
|
5 |
H |
0.127 |
|
|
|
6 |
H |
0.140 |
|
|
|
7 |
H |
0.145 |
|
|
|
8 |
H |
0.131 |
|
|
|
9 |
H |
0.144 |
|
|
|
10 |
H |
0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.449 |
1.363 |
0.719 |
1.605 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.297 |
-3.351 |
-0.061 |
y |
-3.351 |
-24.651 |
-0.189 |
z |
-0.061 |
-0.189 |
-24.502 |
|
Traceless |
| x | y | z |
x |
-0.720 |
-3.351 |
-0.061 |
y |
-3.351 |
0.249 |
-0.189 |
z |
-0.061 |
-0.189 |
0.472 |
|
Polar |
3z2-r2 | 0.944 |
x2-y2 | -0.646 |
xy | -3.351 |
xz | -0.061 |
yz | -0.189 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.086 |
-0.155 |
0.019 |
y |
-0.155 |
5.808 |
-0.002 |
z |
0.019 |
-0.002 |
5.245 |
<r2> (average value of r
2) Å
2
<r2> |
73.635 |
(<r2>)1/2 |
8.581 |