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' |
3136 |
3088 |
8.35 |
|
|
|
2 |
A' |
3088 |
3041 |
16.73 |
|
|
|
3 |
A' |
3053 |
3007 |
27.59 |
|
|
|
4 |
A' |
2943 |
2898 |
7.30 |
|
|
|
5 |
A' |
1667 |
1642 |
246.26 |
|
|
|
6 |
A' |
1637 |
1612 |
20.07 |
|
|
|
7 |
A' |
1615 |
1590 |
13.47 |
|
|
|
8 |
A' |
1387 |
1366 |
7.14 |
|
|
|
9 |
A' |
1380 |
1359 |
23.88 |
|
|
|
10 |
A' |
1334 |
1314 |
3.18 |
|
|
|
11 |
A' |
1313 |
1293 |
3.33 |
|
|
|
12 |
A' |
1248 |
1229 |
11.07 |
|
|
|
13 |
A' |
1138 |
1121 |
2.89 |
|
|
|
14 |
A' |
994 |
978 |
7.67 |
|
|
|
15 |
A' |
950 |
936 |
18.25 |
|
|
|
16 |
A' |
865 |
852 |
8.08 |
|
|
|
17 |
A' |
749 |
738 |
6.94 |
|
|
|
18 |
A' |
561 |
553 |
6.47 |
|
|
|
19 |
A' |
513 |
505 |
7.91 |
|
|
|
20 |
A' |
435 |
429 |
16.67 |
|
|
|
21 |
A" |
2950 |
2905 |
2.53 |
|
|
|
22 |
A" |
1213 |
1194 |
0.15 |
|
|
|
23 |
A" |
1002 |
987 |
1.00 |
|
|
|
24 |
A" |
964 |
949 |
17.68 |
|
|
|
25 |
A" |
911 |
897 |
0.28 |
|
|
|
26 |
A" |
792 |
779 |
18.37 |
|
|
|
27 |
A" |
567 |
559 |
10.88 |
|
|
|
28 |
A" |
358 |
352 |
10.28 |
|
|
|
29 |
A" |
308 |
304 |
10.34 |
|
|
|
30 |
A" |
100 |
98 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19586.2 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19286.5 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 B97D3/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.416 |
|
|
|
2 |
C |
-0.292 |
|
|
|
3 |
C |
1.023 |
|
|
|
4 |
C |
-0.589 |
|
|
|
5 |
C |
-0.270 |
|
|
|
6 |
C |
0.046 |
|
|
|
7 |
O |
-0.888 |
|
|
|
8 |
H |
0.417 |
|
|
|
9 |
H |
0.371 |
|
|
|
10 |
H |
0.255 |
|
|
|
11 |
H |
0.171 |
|
|
|
12 |
H |
0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.947 |
-3.357 |
0.000 |
3.880 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.553 |
-3.542 |
0.000 |
y |
-3.542 |
-45.705 |
0.000 |
z |
0.000 |
0.000 |
-40.343 |
|
Traceless |
| x | y | z |
x |
3.471 |
-3.542 |
0.000 |
y |
-3.542 |
-5.757 |
0.000 |
z |
0.000 |
0.000 |
2.286 |
|
Polar |
3z2-r2 | 4.572 |
x2-y2 | 6.152 |
xy | -3.542 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.591 |
-0.599 |
0.000 |
y |
-0.599 |
14.716 |
0.000 |
z |
0.000 |
0.000 |
6.612 |
<r2> (average value of r
2) Å
2
<r2> |
180.724 |
(<r2>)1/2 |
13.443 |