Vibrational Frequencies calculated at PBEPBEultrafine/6-31G*
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 |
3202 |
3150 |
7.40 |
|
|
|
2 |
A |
3173 |
3121 |
4.62 |
|
|
|
3 |
A |
3055 |
3004 |
35.41 |
|
|
|
4 |
A |
3005 |
2956 |
37.60 |
|
|
|
5 |
A |
2982 |
2933 |
37.50 |
|
|
|
6 |
A |
2953 |
2904 |
46.27 |
|
|
|
7 |
A |
1652 |
1625 |
53.90 |
|
|
|
8 |
A |
1496 |
1471 |
0.15 |
|
|
|
9 |
A |
1473 |
1449 |
0.13 |
|
|
|
10 |
A |
1378 |
1356 |
3.04 |
|
|
|
11 |
A |
1293 |
1272 |
2.46 |
|
|
|
12 |
A |
1271 |
1250 |
7.25 |
|
|
|
13 |
A |
1217 |
1197 |
8.21 |
|
|
|
14 |
A |
1181 |
1162 |
9.14 |
|
|
|
15 |
A |
1143 |
1124 |
59.49 |
|
|
|
16 |
A |
1070 |
1053 |
34.14 |
|
|
|
17 |
A |
1045 |
1028 |
5.03 |
|
|
|
18 |
A |
994 |
978 |
4.15 |
|
|
|
19 |
A |
925 |
910 |
15.86 |
|
|
|
20 |
A |
915 |
900 |
33.84 |
|
|
|
21 |
A |
864 |
849 |
4.59 |
|
|
|
22 |
A |
826 |
812 |
1.87 |
|
|
|
23 |
A |
817 |
803 |
4.37 |
|
|
|
24 |
A |
683 |
672 |
27.23 |
|
|
|
25 |
A |
670 |
659 |
5.07 |
|
|
|
26 |
A |
439 |
431 |
21.96 |
|
|
|
27 |
A |
90 |
89 |
1.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19905.8 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 19577.3 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.140 |
|
|
|
2 |
C |
-0.199 |
|
|
|
3 |
H |
0.153 |
|
|
|
4 |
C |
0.109 |
|
|
|
5 |
O |
-0.418 |
|
|
|
6 |
H |
0.165 |
|
|
|
7 |
H |
0.164 |
|
|
|
8 |
C |
-0.357 |
|
|
|
9 |
H |
0.166 |
|
|
|
10 |
H |
0.163 |
|
|
|
11 |
C |
-0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.815 |
0.715 |
0.090 |
1.088 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.715 |
1.473 |
0.056 |
y |
1.473 |
-30.625 |
-0.107 |
z |
0.056 |
-0.107 |
-30.742 |
|
Traceless |
| x | y | z |
x |
3.969 |
1.473 |
0.056 |
y |
1.473 |
-1.897 |
-0.107 |
z |
0.056 |
-0.107 |
-2.073 |
|
Polar |
3z2-r2 | -4.145 |
x2-y2 | 3.910 |
xy | 1.473 |
xz | 0.056 |
yz | -0.107 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.207 |
-0.161 |
0.042 |
y |
-0.161 |
7.122 |
0.004 |
z |
0.042 |
0.004 |
4.363 |
<r2> (average value of r
2) Å
2
<r2> |
94.911 |
(<r2>)1/2 |
9.742 |