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 |
3664 |
3608 |
25.72 |
|
|
|
2 |
A |
3526 |
3472 |
18.14 |
|
|
|
3 |
A |
3078 |
3031 |
19.87 |
|
|
|
4 |
A |
3059 |
3012 |
29.99 |
|
|
|
5 |
A |
3004 |
2958 |
18.82 |
|
|
|
6 |
A |
2995 |
2949 |
29.18 |
|
|
|
7 |
A |
2969 |
2923 |
23.61 |
|
|
|
8 |
A |
1711 |
1685 |
299.71 |
|
|
|
9 |
A |
1586 |
1562 |
83.32 |
|
|
|
10 |
A |
1475 |
1452 |
8.04 |
|
|
|
11 |
A |
1465 |
1443 |
6.52 |
|
|
|
12 |
A |
1435 |
1413 |
7.15 |
|
|
|
13 |
A |
1385 |
1364 |
7.23 |
|
|
|
14 |
A |
1360 |
1339 |
51.42 |
|
|
|
15 |
A |
1265 |
1246 |
5.76 |
|
|
|
16 |
A |
1252 |
1232 |
118.30 |
|
|
|
17 |
A |
1096 |
1080 |
2.33 |
|
|
|
18 |
A |
1076 |
1060 |
0.32 |
|
|
|
19 |
A |
1030 |
1014 |
7.15 |
|
|
|
20 |
A |
987 |
972 |
2.43 |
|
|
|
21 |
A |
799 |
786 |
5.01 |
|
|
|
22 |
A |
765 |
753 |
4.52 |
|
|
|
23 |
A |
637 |
627 |
1.91 |
|
|
|
24 |
A |
585 |
576 |
7.72 |
|
|
|
25 |
A |
495 |
488 |
3.80 |
|
|
|
26 |
A |
430 |
424 |
3.02 |
|
|
|
27 |
A |
257 |
253 |
9.18 |
|
|
|
28 |
A |
203 |
200 |
0.17 |
|
|
|
29 |
A |
158 |
156 |
172.69 |
|
|
|
30 |
A |
32i |
32i |
2.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21856.2 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 21521.8 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 |
C |
-0.465 |
|
|
|
2 |
C |
0.044 |
|
|
|
3 |
C |
0.572 |
|
|
|
4 |
O |
-0.717 |
|
|
|
5 |
N |
-0.096 |
|
|
|
6 |
H |
0.116 |
|
|
|
7 |
H |
0.169 |
|
|
|
8 |
H |
0.134 |
|
|
|
9 |
H |
0.086 |
|
|
|
10 |
H |
0.107 |
|
|
|
11 |
H |
0.020 |
|
|
|
12 |
H |
0.029 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.754 |
-3.558 |
0.032 |
3.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.068 |
-2.677 |
-0.339 |
y |
-2.677 |
-33.541 |
-0.232 |
z |
-0.339 |
-0.232 |
-31.719 |
|
Traceless |
| x | y | z |
x |
6.563 |
-2.677 |
-0.339 |
y |
-2.677 |
-4.648 |
-0.232 |
z |
-0.339 |
-0.232 |
-1.915 |
|
Polar |
3z2-r2 | -3.830 |
x2-y2 | 7.474 |
xy | -2.677 |
xz | -0.339 |
yz | -0.232 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.371 |
-0.398 |
-0.148 |
y |
-0.398 |
8.338 |
-0.009 |
z |
-0.148 |
-0.009 |
6.272 |
<r2> (average value of r
2) Å
2
<r2> |
129.223 |
(<r2>)1/2 |
11.368 |