Vibrational Frequencies calculated at B97D3/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 |
3220 |
3175 |
1.34 |
|
|
|
2 |
A |
3176 |
3131 |
5.01 |
|
|
|
3 |
A |
3084 |
3041 |
10.20 |
|
|
|
4 |
A |
3043 |
3000 |
10.37 |
|
|
|
5 |
A |
2989 |
2947 |
18.44 |
|
|
|
6 |
A |
1596 |
1574 |
36.58 |
|
|
|
7 |
A |
1467 |
1446 |
36.61 |
|
|
|
8 |
A |
1459 |
1439 |
12.02 |
|
|
|
9 |
A |
1446 |
1426 |
6.81 |
|
|
|
10 |
A |
1385 |
1366 |
0.34 |
|
|
|
11 |
A |
1334 |
1316 |
5.48 |
|
|
|
12 |
A |
1225 |
1208 |
18.41 |
|
|
|
13 |
A |
1181 |
1165 |
8.40 |
|
|
|
14 |
A |
1041 |
1027 |
2.29 |
|
|
|
15 |
A |
1032 |
1017 |
5.29 |
|
|
|
16 |
A |
1000 |
986 |
6.28 |
|
|
|
17 |
A |
969 |
955 |
2.55 |
|
|
|
18 |
A |
918 |
906 |
11.31 |
|
|
|
19 |
A |
874 |
861 |
4.69 |
|
|
|
20 |
A |
826 |
814 |
12.21 |
|
|
|
21 |
A |
774 |
763 |
35.71 |
|
|
|
22 |
A |
651 |
642 |
0.23 |
|
|
|
23 |
A |
635 |
626 |
1.67 |
|
|
|
24 |
A |
625 |
616 |
1.61 |
|
|
|
25 |
A |
329 |
324 |
1.94 |
|
|
|
26 |
A |
241 |
238 |
2.10 |
|
|
|
27 |
A |
86 |
84 |
0.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18301.9 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 18045.7 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.251 |
|
|
|
2 |
H |
0.103 |
|
|
|
3 |
H |
0.095 |
|
|
|
4 |
H |
0.103 |
|
|
|
5 |
C |
0.194 |
|
|
|
6 |
O |
-0.103 |
|
|
|
7 |
N |
-0.088 |
|
|
|
8 |
C |
-0.045 |
|
|
|
9 |
H |
0.102 |
|
|
|
10 |
C |
-0.220 |
|
|
|
11 |
H |
0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.937 |
2.462 |
0.001 |
3.133 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.524 |
-3.530 |
-0.002 |
y |
-3.530 |
-35.471 |
-0.001 |
z |
-0.002 |
-0.001 |
-35.961 |
|
Traceless |
| x | y | z |
x |
4.192 |
-3.530 |
-0.002 |
y |
-3.530 |
-1.728 |
-0.001 |
z |
-0.002 |
-0.001 |
-2.464 |
|
Polar |
3z2-r2 | -4.928 |
x2-y2 | 3.947 |
xy | -3.530 |
xz | -0.002 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.701 |
-0.359 |
0.000 |
y |
-0.359 |
8.148 |
0.000 |
z |
0.000 |
0.000 |
5.176 |
<r2> (average value of r
2) Å
2
<r2> |
136.588 |
(<r2>)1/2 |
11.687 |