Vibrational Frequencies calculated at B3PW91/6-31G*
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 |
3309 |
3166 |
0.75 |
|
|
|
2 |
A |
3288 |
3145 |
0.22 |
|
|
|
3 |
A |
3171 |
3033 |
5.70 |
|
|
|
4 |
A |
3133 |
2997 |
11.88 |
|
|
|
5 |
A |
3068 |
2935 |
15.02 |
|
|
|
6 |
A |
1641 |
1570 |
25.51 |
|
|
|
7 |
A |
1522 |
1456 |
9.27 |
|
|
|
8 |
A |
1507 |
1442 |
8.68 |
|
|
|
9 |
A |
1505 |
1440 |
9.79 |
|
|
|
10 |
A |
1468 |
1404 |
43.19 |
|
|
|
11 |
A |
1428 |
1366 |
0.98 |
|
|
|
12 |
A |
1309 |
1252 |
1.71 |
|
|
|
13 |
A |
1176 |
1125 |
15.91 |
|
|
|
14 |
A |
1098 |
1050 |
9.11 |
|
|
|
15 |
A |
1073 |
1027 |
3.74 |
|
|
|
16 |
A |
1044 |
999 |
2.24 |
|
|
|
17 |
A |
988 |
945 |
2.53 |
|
|
|
18 |
A |
965 |
923 |
12.01 |
|
|
|
19 |
A |
917 |
877 |
18.59 |
|
|
|
20 |
A |
869 |
831 |
0.38 |
|
|
|
21 |
A |
789 |
755 |
42.01 |
|
|
|
22 |
A |
667 |
638 |
4.55 |
|
|
|
23 |
A |
667 |
638 |
0.69 |
|
|
|
24 |
A |
617 |
590 |
4.46 |
|
|
|
25 |
A |
336 |
321 |
6.64 |
|
|
|
26 |
A |
274 |
262 |
5.02 |
|
|
|
27 |
A |
129 |
123 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18977.4 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 18155.6 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.588 |
|
|
-0.594 |
2 |
H |
0.194 |
|
|
0.159 |
3 |
H |
0.210 |
|
|
0.168 |
4 |
H |
0.194 |
|
|
0.159 |
5 |
C |
0.131 |
|
|
0.186 |
6 |
O |
-0.320 |
|
|
-0.094 |
7 |
N |
-0.214 |
|
|
-0.416 |
8 |
C |
0.312 |
|
|
0.656 |
9 |
C |
-0.301 |
|
|
-0.561 |
10 |
H |
0.182 |
|
|
0.224 |
11 |
H |
0.202 |
|
|
0.112 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.503 |
2.929 |
0.000 |
2.971 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
0.473 |
2.897 |
0.001 |
2.935 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.970 |
-2.004 |
-0.000 |
y |
-2.004 |
-35.715 |
-0.001 |
z |
-0.000 |
-0.001 |
-35.602 |
|
Traceless |
| x | y | z |
x |
6.688 |
-2.004 |
-0.000 |
y |
-2.004 |
-3.429 |
-0.001 |
z |
-0.000 |
-0.001 |
-3.259 |
|
Polar |
3z2-r2 | -6.519 |
x2-y2 | 6.744 |
xy | -2.004 |
xz | -0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
136.242 |
(<r2>)1/2 |
11.672 |