Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
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' |
3399 |
3358 |
2.28 |
|
|
|
2 |
A' |
3047 |
3010 |
48.79 |
|
|
|
3 |
A' |
3031 |
2995 |
43.04 |
|
|
|
4 |
A' |
2964 |
2928 |
5.93 |
|
|
|
5 |
A' |
2847 |
2813 |
74.50 |
|
|
|
6 |
A' |
1601 |
1582 |
29.38 |
|
|
|
7 |
A' |
1456 |
1438 |
7.64 |
|
|
|
8 |
A' |
1442 |
1424 |
5.97 |
|
|
|
9 |
A' |
1362 |
1345 |
13.99 |
|
|
|
10 |
A' |
1321 |
1305 |
18.88 |
|
|
|
11 |
A' |
1163 |
1149 |
6.38 |
|
|
|
12 |
A' |
1119 |
1105 |
14.42 |
|
|
|
13 |
A' |
969 |
957 |
4.23 |
|
|
|
14 |
A' |
822 |
812 |
84.73 |
|
|
|
15 |
A' |
799 |
789 |
35.33 |
|
|
|
16 |
A' |
460 |
454 |
11.01 |
|
|
|
17 |
A' |
350 |
346 |
0.13 |
|
|
|
18 |
A' |
253 |
250 |
0.22 |
|
|
|
19 |
A" |
3481 |
3439 |
0.13 |
|
|
|
20 |
A" |
3042 |
3006 |
0.25 |
|
|
|
21 |
A" |
3029 |
2992 |
18.48 |
|
|
|
22 |
A" |
2961 |
2925 |
41.55 |
|
|
|
23 |
A" |
1436 |
1419 |
0.18 |
|
|
|
24 |
A" |
1432 |
1415 |
0.53 |
|
|
|
25 |
A" |
1360 |
1344 |
17.09 |
|
|
|
26 |
A" |
1338 |
1321 |
1.07 |
|
|
|
27 |
A" |
1230 |
1215 |
0.09 |
|
|
|
28 |
A" |
1011 |
999 |
1.20 |
|
|
|
29 |
A" |
933 |
922 |
0.28 |
|
|
|
30 |
A" |
899 |
888 |
0.32 |
|
|
|
31 |
A" |
394 |
389 |
6.63 |
|
|
|
32 |
A" |
274 |
270 |
27.90 |
|
|
|
33 |
A" |
210 |
207 |
5.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25716.8 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 25405.7 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 PBEPBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.119 |
|
|
|
2 |
N |
-0.356 |
|
|
|
3 |
H |
0.050 |
|
|
|
4 |
C |
-0.251 |
|
|
|
5 |
C |
-0.251 |
|
|
|
6 |
H |
0.129 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.081 |
|
|
|
9 |
H |
0.081 |
|
|
|
10 |
H |
0.069 |
|
|
|
11 |
H |
0.069 |
|
|
|
12 |
H |
0.066 |
|
|
|
13 |
H |
0.066 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.907 |
0.827 |
0.000 |
1.227 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.327 |
-0.597 |
0.000 |
y |
-0.597 |
-25.365 |
0.000 |
z |
0.000 |
0.000 |
-26.926 |
|
Traceless |
| x | y | z |
x |
-4.181 |
-0.597 |
0.000 |
y |
-0.597 |
3.261 |
0.000 |
z |
0.000 |
0.000 |
0.920 |
|
Polar |
3z2-r2 | 1.841 |
x2-y2 | -4.962 |
xy | -0.597 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.050 |
-0.487 |
0.000 |
y |
-0.487 |
7.456 |
0.000 |
z |
0.000 |
0.000 |
7.879 |
<r2> (average value of r
2) Å
2
<r2> |
93.992 |
(<r2>)1/2 |
9.695 |