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' |
3203 |
3092 |
6.25 |
|
|
|
2 |
A' |
3177 |
3067 |
10.60 |
|
|
|
3 |
A' |
3108 |
3001 |
21.89 |
|
|
|
4 |
A' |
3024 |
2919 |
0.46 |
|
|
|
5 |
A' |
1745 |
1685 |
322.28 |
|
|
|
6 |
A' |
1685 |
1627 |
63.01 |
|
|
|
7 |
A' |
1603 |
1548 |
43.79 |
|
|
|
8 |
A' |
1431 |
1382 |
13.09 |
|
|
|
9 |
A' |
1411 |
1362 |
3.59 |
|
|
|
10 |
A' |
1394 |
1345 |
53.39 |
|
|
|
11 |
A' |
1326 |
1281 |
10.19 |
|
|
|
12 |
A' |
1239 |
1196 |
28.01 |
|
|
|
13 |
A' |
1220 |
1178 |
24.31 |
|
|
|
14 |
A' |
1002 |
967 |
2.48 |
|
|
|
15 |
A' |
981 |
947 |
21.68 |
|
|
|
16 |
A' |
917 |
885 |
15.11 |
|
|
|
17 |
A' |
762 |
736 |
4.46 |
|
|
|
18 |
A' |
625 |
603 |
1.20 |
|
|
|
19 |
A' |
494 |
477 |
3.88 |
|
|
|
20 |
A' |
458 |
442 |
10.31 |
|
|
|
21 |
A" |
3046 |
2941 |
0.08 |
|
|
|
22 |
A" |
1191 |
1150 |
3.58 |
|
|
|
23 |
A" |
1014 |
979 |
0.55 |
|
|
|
24 |
A" |
987 |
953 |
3.38 |
|
|
|
25 |
A" |
842 |
813 |
1.05 |
|
|
|
26 |
A" |
803 |
775 |
29.01 |
|
|
|
27 |
A" |
534 |
515 |
1.74 |
|
|
|
28 |
A" |
431 |
416 |
6.48 |
|
|
|
29 |
A" |
253 |
244 |
0.54 |
|
|
|
30 |
A" |
30 |
29 |
14.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19966.3 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 19275.5 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 |
-0.079 |
|
|
|
2 |
C |
-0.078 |
|
|
|
3 |
C |
-0.202 |
|
|
|
4 |
C |
0.108 |
|
|
|
5 |
C |
-0.121 |
|
|
|
6 |
C |
-0.103 |
|
|
|
7 |
O |
-0.277 |
|
|
|
8 |
H |
0.134 |
|
|
|
9 |
H |
0.170 |
|
|
|
10 |
H |
0.152 |
|
|
|
11 |
H |
0.129 |
|
|
|
12 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.905 |
-1.711 |
0.000 |
1.936 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.922 |
0.752 |
0.000 |
y |
0.752 |
-54.522 |
0.000 |
z |
0.000 |
0.000 |
-40.474 |
|
Traceless |
| x | y | z |
x |
14.576 |
0.752 |
0.000 |
y |
0.752 |
-17.824 |
0.000 |
z |
0.000 |
0.000 |
3.248 |
|
Polar |
3z2-r2 | 6.495 |
x2-y2 | 21.600 |
xy | 0.752 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.645 |
0.020 |
0.000 |
y |
0.020 |
12.008 |
0.000 |
z |
0.000 |
0.000 |
5.670 |
<r2> (average value of r
2) Å
2
<r2> |
179.906 |
(<r2>)1/2 |
13.413 |