Vibrational Frequencies calculated at B3LYP/TZVP
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' |
3650 |
3524 |
102.07 |
|
|
|
2 |
A' |
3218 |
3107 |
0.41 |
|
|
|
3 |
A' |
3217 |
3105 |
5.91 |
|
|
|
4 |
A' |
3198 |
3087 |
4.46 |
|
|
|
5 |
A' |
3197 |
3086 |
3.33 |
|
|
|
6 |
A' |
1707 |
1648 |
531.81 |
|
|
|
7 |
A' |
1665 |
1607 |
12.83 |
|
|
|
8 |
A' |
1626 |
1570 |
7.00 |
|
|
|
9 |
A' |
1527 |
1474 |
101.52 |
|
|
|
10 |
A' |
1439 |
1389 |
0.01 |
|
|
|
11 |
A' |
1416 |
1367 |
0.03 |
|
|
|
12 |
A' |
1265 |
1221 |
10.66 |
|
|
|
13 |
A' |
1250 |
1207 |
1.75 |
|
|
|
14 |
A' |
1208 |
1167 |
17.62 |
|
|
|
15 |
A' |
1076 |
1039 |
2.99 |
|
|
|
16 |
A' |
1023 |
988 |
0.54 |
|
|
|
17 |
A' |
1000 |
966 |
59.05 |
|
|
|
18 |
A' |
811 |
783 |
4.60 |
|
|
|
19 |
A' |
628 |
606 |
1.91 |
|
|
|
20 |
A' |
525 |
507 |
8.25 |
|
|
|
21 |
A' |
461 |
445 |
4.97 |
|
|
|
22 |
A" |
946 |
914 |
0.00 |
|
|
|
23 |
A" |
945 |
913 |
0.00 |
|
|
|
24 |
A" |
842 |
813 |
76.32 |
|
|
|
25 |
A" |
794 |
766 |
0.00 |
|
|
|
26 |
A" |
707 |
682 |
19.56 |
|
|
|
27 |
A" |
531 |
513 |
32.10 |
|
|
|
28 |
A" |
426 |
411 |
60.40 |
|
|
|
29 |
A" |
416 |
401 |
0.00 |
|
|
|
30 |
A" |
155 |
149 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20433.5 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 19726.5 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.198 |
|
|
|
2 |
C |
-0.004 |
|
|
|
3 |
C |
-0.188 |
|
|
|
4 |
C |
0.142 |
|
|
|
5 |
C |
-0.188 |
|
|
|
6 |
C |
-0.004 |
|
|
|
7 |
O |
-0.339 |
|
|
|
8 |
H |
0.119 |
|
|
|
9 |
H |
0.145 |
|
|
|
10 |
H |
0.145 |
|
|
|
11 |
H |
0.119 |
|
|
|
12 |
H |
0.253 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-6.996 |
0.000 |
0.000 |
6.996 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.622 |
0.000 |
0.000 |
y |
0.000 |
-34.749 |
0.000 |
z |
0.000 |
0.000 |
-43.385 |
|
Traceless |
| x | y | z |
x |
-3.555 |
0.000 |
0.000 |
y |
0.000 |
8.254 |
0.000 |
z |
0.000 |
0.000 |
-4.699 |
|
Polar |
3z2-r2 | -9.399 |
x2-y2 | -7.873 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.364 |
0.000 |
0.000 |
y |
0.000 |
10.037 |
0.000 |
z |
0.000 |
0.000 |
5.401 |
<r2> (average value of r
2) Å
2
<r2> |
178.757 |
(<r2>)1/2 |
13.370 |