Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3579 |
3399 |
39.09 |
|
|
|
2 |
A' |
3245 |
3082 |
2.74 |
|
|
|
3 |
A' |
3218 |
3056 |
0.73 |
|
|
|
4 |
A' |
3158 |
2999 |
10.29 |
|
|
|
5 |
A' |
3062 |
2908 |
8.50 |
|
|
|
6 |
A' |
1803 |
1712 |
278.87 |
|
|
|
7 |
A' |
1734 |
1647 |
16.67 |
|
|
|
8 |
A' |
1549 |
1471 |
19.98 |
|
|
|
9 |
A' |
1466 |
1392 |
16.10 |
|
|
|
10 |
A' |
1412 |
1341 |
65.74 |
|
|
|
11 |
A' |
1365 |
1296 |
4.40 |
|
|
|
12 |
A' |
1338 |
1271 |
0.25 |
|
|
|
13 |
A' |
1186 |
1126 |
140.52 |
|
|
|
14 |
A' |
1118 |
1062 |
112.01 |
|
|
|
15 |
A' |
992 |
942 |
26.23 |
|
|
|
16 |
A' |
887 |
842 |
22.93 |
|
|
|
17 |
A' |
621 |
590 |
55.72 |
|
|
|
18 |
A' |
500 |
475 |
4.67 |
|
|
|
19 |
A' |
399 |
379 |
3.38 |
|
|
|
20 |
A' |
204 |
193 |
0.63 |
|
|
|
21 |
A" |
3115 |
2958 |
8.98 |
|
|
|
22 |
A" |
1546 |
1468 |
13.46 |
|
|
|
23 |
A" |
1119 |
1063 |
0.86 |
|
|
|
24 |
A" |
1044 |
992 |
60.66 |
|
|
|
25 |
A" |
905 |
859 |
7.19 |
|
|
|
26 |
A" |
713 |
677 |
50.03 |
|
|
|
27 |
A" |
574 |
545 |
126.41 |
|
|
|
28 |
A" |
214 |
204 |
0.23 |
|
|
|
29 |
A" |
198 |
188 |
1.15 |
|
|
|
30 |
A" |
120 |
114 |
1.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21191.4 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 20123.3 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.649 |
|
|
|
2 |
C |
-0.300 |
|
|
|
3 |
C |
-0.160 |
|
|
|
4 |
C |
-0.684 |
|
|
|
5 |
O |
-0.591 |
|
|
|
6 |
O |
-0.511 |
|
|
|
7 |
H |
0.242 |
|
|
|
8 |
H |
0.257 |
|
|
|
9 |
H |
0.233 |
|
|
|
10 |
H |
0.242 |
|
|
|
11 |
H |
0.242 |
|
|
|
12 |
H |
0.381 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.396 |
-0.493 |
0.000 |
2.446 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.900 |
4.984 |
0.000 |
y |
4.984 |
-29.915 |
0.000 |
z |
0.000 |
0.000 |
-36.118 |
|
Traceless |
| x | y | z |
x |
-3.884 |
4.984 |
0.000 |
y |
4.984 |
6.594 |
0.000 |
z |
0.000 |
0.000 |
-2.710 |
|
Polar |
3z2-r2 | -5.420 |
x2-y2 | -6.985 |
xy | 4.984 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.176 |
0.705 |
0.000 |
y |
0.705 |
6.415 |
0.000 |
z |
0.000 |
0.000 |
3.077 |
<r2> (average value of r
2) Å
2
<r2> |
198.633 |
(<r2>)1/2 |
14.094 |