Vibrational Frequencies calculated at PBE1PBE/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' |
3201 |
3042 |
0.48 |
|
|
|
2 |
A' |
3161 |
3004 |
15.34 |
|
|
|
3 |
A' |
3058 |
2906 |
52.17 |
|
|
|
4 |
A' |
3049 |
2897 |
46.56 |
|
|
|
5 |
A' |
2990 |
2841 |
96.17 |
|
|
|
6 |
A' |
1840 |
1749 |
421.13 |
|
|
|
7 |
A' |
1570 |
1492 |
27.24 |
|
|
|
8 |
A' |
1530 |
1454 |
17.33 |
|
|
|
9 |
A' |
1491 |
1417 |
4.42 |
|
|
|
10 |
A' |
1467 |
1394 |
44.69 |
|
|
|
11 |
A' |
1450 |
1378 |
11.88 |
|
|
|
12 |
A' |
1439 |
1368 |
48.12 |
|
|
|
13 |
A' |
1323 |
1257 |
33.55 |
|
|
|
14 |
A' |
1119 |
1063 |
108.25 |
|
|
|
15 |
A' |
1097 |
1043 |
1.84 |
|
|
|
16 |
A' |
905 |
860 |
1.87 |
|
|
|
17 |
A' |
674 |
641 |
7.54 |
|
|
|
18 |
A' |
395 |
376 |
1.64 |
|
|
|
19 |
A' |
325 |
309 |
12.32 |
|
|
|
20 |
A" |
3117 |
2962 |
19.19 |
|
|
|
21 |
A" |
3107 |
2952 |
45.62 |
|
|
|
22 |
A" |
1525 |
1449 |
17.63 |
|
|
|
23 |
A" |
1502 |
1428 |
4.42 |
|
|
|
24 |
A" |
1190 |
1131 |
1.86 |
|
|
|
25 |
A" |
1141 |
1085 |
0.06 |
|
|
|
26 |
A" |
1027 |
976 |
0.41 |
|
|
|
27 |
A" |
344 |
327 |
17.96 |
|
|
|
28 |
A" |
236 |
224 |
1.95 |
|
|
|
29 |
A" |
183 |
174 |
0.23 |
|
|
|
30 |
A" |
127 |
121 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22790.9 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 21658.2 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.351 |
|
|
|
2 |
O |
-0.475 |
|
|
|
3 |
N |
-0.389 |
|
|
|
4 |
C |
-0.389 |
|
|
|
5 |
C |
-0.379 |
|
|
|
6 |
H |
0.125 |
|
|
|
7 |
H |
0.230 |
|
|
|
8 |
H |
0.181 |
|
|
|
9 |
H |
0.181 |
|
|
|
10 |
H |
0.192 |
|
|
|
11 |
H |
0.186 |
|
|
|
12 |
H |
0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.149 |
3.844 |
0.000 |
3.847 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.243 |
0.624 |
0.000 |
y |
0.624 |
-36.006 |
0.000 |
z |
0.000 |
0.000 |
-30.718 |
|
Traceless |
| x | y | z |
x |
6.119 |
0.624 |
0.000 |
y |
0.624 |
-7.026 |
0.000 |
z |
0.000 |
0.000 |
0.907 |
|
Polar |
3z2-r2 | 1.813 |
x2-y2 | 8.763 |
xy | 0.624 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.503 |
-0.242 |
0.000 |
y |
-0.242 |
7.758 |
0.000 |
z |
0.000 |
0.000 |
4.390 |
<r2> (average value of r
2) Å
2
<r2> |
123.117 |
(<r2>)1/2 |
11.096 |