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 |
3278 |
3163 |
7.11 |
|
|
|
2 |
A |
3191 |
3079 |
0.07 |
|
|
|
3 |
A |
3146 |
3035 |
23.93 |
|
|
|
4 |
A |
3137 |
3027 |
21.67 |
|
|
|
5 |
A |
3127 |
3017 |
23.35 |
|
|
|
6 |
A |
3069 |
2961 |
11.91 |
|
|
|
7 |
A |
3058 |
2951 |
40.87 |
|
|
|
8 |
A |
3018 |
2912 |
38.14 |
|
|
|
9 |
A |
1719 |
1659 |
115.27 |
|
|
|
10 |
A |
1581 |
1526 |
5.88 |
|
|
|
11 |
A |
1568 |
1513 |
9.06 |
|
|
|
12 |
A |
1551 |
1497 |
6.61 |
|
|
|
13 |
A |
1487 |
1435 |
0.35 |
|
|
|
14 |
A |
1463 |
1411 |
11.15 |
|
|
|
15 |
A |
1411 |
1361 |
73.12 |
|
|
|
16 |
A |
1369 |
1321 |
1.31 |
|
|
|
17 |
A |
1322 |
1276 |
0.34 |
|
|
|
18 |
A |
1204 |
1162 |
90.99 |
|
|
|
19 |
A |
1168 |
1127 |
73.69 |
|
|
|
20 |
A |
1146 |
1106 |
78.21 |
|
|
|
21 |
A |
1068 |
1031 |
103.40 |
|
|
|
22 |
A |
1012 |
976 |
20.44 |
|
|
|
23 |
A |
983 |
948 |
5.79 |
|
|
|
24 |
A |
896 |
864 |
76.53 |
|
|
|
25 |
A |
861 |
831 |
2.15 |
|
|
|
26 |
A |
828 |
799 |
4.69 |
|
|
|
27 |
A |
718 |
692 |
3.35 |
|
|
|
28 |
A |
492 |
474 |
2.45 |
|
|
|
29 |
A |
420 |
405 |
3.65 |
|
|
|
30 |
A |
248 |
240 |
1.09 |
|
|
|
31 |
A |
210 |
202 |
0.77 |
|
|
|
32 |
A |
80 |
77 |
0.63 |
|
|
|
33 |
A |
69 |
67 |
4.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24947.4 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 24071.7 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 |
-0.444 |
|
|
-0.610 |
2 |
H |
0.194 |
|
|
0.230 |
3 |
H |
0.182 |
|
|
0.213 |
4 |
C |
0.110 |
|
|
0.140 |
5 |
H |
0.177 |
|
|
0.092 |
6 |
O |
-0.504 |
|
|
-0.311 |
7 |
C |
-0.136 |
|
|
0.276 |
8 |
H |
0.196 |
|
|
0.016 |
9 |
H |
0.185 |
|
|
0.011 |
10 |
C |
-0.572 |
|
|
-0.388 |
11 |
H |
0.213 |
|
|
0.116 |
12 |
H |
0.209 |
|
|
0.115 |
13 |
H |
0.188 |
|
|
0.101 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.093 |
1.460 |
0.095 |
1.827 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
1.068 |
1.468 |
0.113 |
1.819 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.966 |
0.020 |
0.389 |
y |
0.020 |
-30.536 |
-0.793 |
z |
0.389 |
-0.793 |
-32.847 |
|
Traceless |
| x | y | z |
x |
2.725 |
0.020 |
0.389 |
y |
0.020 |
0.370 |
-0.793 |
z |
0.389 |
-0.793 |
-3.096 |
|
Polar |
3z2-r2 | -6.191 |
x2-y2 | 1.570 |
xy | 0.020 |
xz | 0.389 |
yz | -0.793 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.922 |
0.758 |
-0.049 |
y |
0.758 |
5.901 |
-0.477 |
z |
-0.049 |
-0.477 |
4.122 |
<r2> (average value of r
2) Å
2
<r2> |
164.668 |
(<r2>)1/2 |
12.832 |