Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
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 |
3594 |
3588 |
36.93 |
|
|
|
2 |
A |
3473 |
3466 |
14.36 |
|
|
|
3 |
A |
3053 |
3047 |
23.54 |
|
|
|
4 |
A |
3040 |
3034 |
20.06 |
|
|
|
5 |
A |
2985 |
2979 |
21.53 |
|
|
|
6 |
A |
2972 |
2966 |
16.89 |
|
|
|
7 |
A |
2925 |
2920 |
40.02 |
|
|
|
8 |
A |
1721 |
1717 |
490.58 |
|
|
|
9 |
A |
1568 |
1565 |
106.17 |
|
|
|
10 |
A |
1452 |
1450 |
0.72 |
|
|
|
11 |
A |
1435 |
1432 |
3.51 |
|
|
|
12 |
A |
1420 |
1417 |
5.95 |
|
|
|
13 |
A |
1360 |
1357 |
4.03 |
|
|
|
14 |
A |
1337 |
1334 |
16.57 |
|
|
|
15 |
A |
1260 |
1258 |
311.45 |
|
|
|
16 |
A |
1248 |
1246 |
13.14 |
|
|
|
17 |
A |
1124 |
1122 |
3.50 |
|
|
|
18 |
A |
1100 |
1098 |
5.83 |
|
|
|
19 |
A |
1044 |
1042 |
14.19 |
|
|
|
20 |
A |
1006 |
1004 |
154.24 |
|
|
|
21 |
A |
938 |
937 |
47.07 |
|
|
|
22 |
A |
808 |
807 |
8.98 |
|
|
|
23 |
A |
806 |
805 |
2.49 |
|
|
|
24 |
A |
719 |
718 |
14.73 |
|
|
|
25 |
A |
549 |
548 |
16.53 |
|
|
|
26 |
A |
525 |
524 |
4.10 |
|
|
|
27 |
A |
511 |
510 |
42.61 |
|
|
|
28 |
A |
363 |
362 |
5.11 |
|
|
|
29 |
A |
320 |
319 |
132.99 |
|
|
|
30 |
A |
238 |
238 |
0.32 |
|
|
|
31 |
A |
206 |
206 |
2.79 |
|
|
|
32 |
A |
106 |
105 |
1.30 |
|
|
|
33 |
A |
86 |
86 |
0.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22646.1 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 22603.1 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.794 |
|
|
|
2 |
H |
-0.301 |
|
|
|
3 |
H |
-0.289 |
|
|
|
4 |
H |
-0.299 |
|
|
|
5 |
C |
1.570 |
|
|
|
6 |
H |
-0.562 |
|
|
|
7 |
H |
-0.630 |
|
|
|
8 |
O |
-0.437 |
|
|
|
9 |
N |
0.234 |
|
|
|
10 |
H |
-0.053 |
|
|
|
11 |
H |
-0.121 |
|
|
|
12 |
C |
0.553 |
|
|
|
13 |
O |
-0.458 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.594 |
4.343 |
-0.516 |
5.085 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.988 |
-6.121 |
0.888 |
y |
-6.121 |
-37.289 |
-1.250 |
z |
0.888 |
-1.250 |
-37.274 |
|
Traceless |
| x | y | z |
x |
0.293 |
-6.121 |
0.888 |
y |
-6.121 |
-0.158 |
-1.250 |
z |
0.888 |
-1.250 |
-0.135 |
|
Polar |
3z2-r2 | -0.271 |
x2-y2 | 0.301 |
xy | -6.121 |
xz | 0.888 |
yz | -1.250 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.260 |
0.264 |
-0.046 |
y |
0.264 |
9.175 |
-0.014 |
z |
-0.046 |
-0.014 |
6.787 |
<r2> (average value of r
2) Å
2
<r2> |
197.976 |
(<r2>)1/2 |
14.070 |