Vibrational Frequencies calculated at B97D3/aug-cc-pVTZ
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 |
3462 |
3410 |
2.64 |
|
|
|
2 |
A |
3296 |
3245 |
337.25 |
|
|
|
3 |
A |
3063 |
3016 |
23.44 |
|
|
|
4 |
A |
3030 |
2984 |
4.71 |
|
|
|
5 |
A |
3021 |
2975 |
28.97 |
|
|
|
6 |
A |
2980 |
2935 |
25.90 |
|
|
|
7 |
A |
2930 |
2885 |
87.25 |
|
|
|
8 |
A |
1790 |
1762 |
380.24 |
|
|
|
9 |
A |
1488 |
1466 |
10.82 |
|
|
|
10 |
A |
1467 |
1445 |
11.68 |
|
|
|
11 |
A |
1459 |
1436 |
11.33 |
|
|
|
12 |
A |
1443 |
1421 |
6.34 |
|
|
|
13 |
A |
1426 |
1404 |
2.25 |
|
|
|
14 |
A |
1376 |
1355 |
329.77 |
|
|
|
15 |
A |
1315 |
1295 |
5.99 |
|
|
|
16 |
A |
1264 |
1244 |
3.98 |
|
|
|
17 |
A |
1171 |
1153 |
21.82 |
|
|
|
18 |
A |
1143 |
1126 |
10.48 |
|
|
|
19 |
A |
1117 |
1100 |
46.92 |
|
|
|
20 |
A |
1099 |
1083 |
31.40 |
|
|
|
21 |
A |
983 |
968 |
20.18 |
|
|
|
22 |
A |
934 |
920 |
15.48 |
|
|
|
23 |
A |
891 |
877 |
46.73 |
|
|
|
24 |
A |
841 |
829 |
22.52 |
|
|
|
25 |
A |
763 |
751 |
55.13 |
|
|
|
26 |
A |
621 |
612 |
3.50 |
|
|
|
27 |
A |
560 |
552 |
6.83 |
|
|
|
28 |
A |
467 |
460 |
8.81 |
|
|
|
29 |
A |
362 |
357 |
4.74 |
|
|
|
30 |
A |
275 |
271 |
7.20 |
|
|
|
31 |
A |
196 |
193 |
2.68 |
|
|
|
32 |
A |
127 |
126 |
2.89 |
|
|
|
33 |
A |
51 |
50 |
5.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23206.4 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 22851.3 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.119 |
|
|
|
2 |
C |
-0.415 |
|
|
|
3 |
C |
0.006 |
|
|
|
4 |
C |
0.511 |
|
|
|
5 |
O |
-0.423 |
|
|
|
6 |
O |
-0.646 |
|
|
|
7 |
H |
-0.066 |
|
|
|
8 |
H |
0.190 |
|
|
|
9 |
H |
0.167 |
|
|
|
10 |
H |
0.166 |
|
|
|
11 |
H |
0.157 |
|
|
|
12 |
H |
0.229 |
|
|
|
13 |
H |
0.243 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.409 |
-0.198 |
-0.685 |
5.456 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.701 |
-0.879 |
-0.349 |
y |
-0.879 |
-38.101 |
-0.500 |
z |
-0.349 |
-0.500 |
-33.705 |
|
Traceless |
| x | y | z |
x |
-7.798 |
-0.879 |
-0.349 |
y |
-0.879 |
0.602 |
-0.500 |
z |
-0.349 |
-0.500 |
7.196 |
|
Polar |
3z2-r2 | 14.392 |
x2-y2 | -5.600 |
xy | -0.879 |
xz | -0.349 |
yz | -0.500 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.620 |
0.259 |
0.049 |
y |
0.259 |
8.582 |
0.012 |
z |
0.049 |
0.012 |
6.708 |
<r2> (average value of r
2) Å
2
<r2> |
194.689 |
(<r2>)1/2 |
13.953 |