Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3234 |
3171 |
1.79 |
|
|
|
2 |
A |
3194 |
3132 |
7.60 |
|
|
|
3 |
A |
3099 |
3039 |
11.48 |
|
|
|
4 |
A |
3060 |
3000 |
12.33 |
|
|
|
5 |
A |
3000 |
2941 |
20.22 |
|
|
|
6 |
A |
1612 |
1580 |
31.61 |
|
|
|
7 |
A |
1488 |
1459 |
7.58 |
|
|
|
8 |
A |
1483 |
1454 |
37.48 |
|
|
|
9 |
A |
1475 |
1446 |
7.05 |
|
|
|
10 |
A |
1410 |
1383 |
1.06 |
|
|
|
11 |
A |
1346 |
1320 |
5.17 |
|
|
|
12 |
A |
1237 |
1213 |
17.24 |
|
|
|
13 |
A |
1192 |
1169 |
8.48 |
|
|
|
14 |
A |
1055 |
1034 |
3.75 |
|
|
|
15 |
A |
1042 |
1022 |
4.34 |
|
|
|
16 |
A |
1007 |
987 |
6.27 |
|
|
|
17 |
A |
976 |
957 |
2.58 |
|
|
|
18 |
A |
919 |
901 |
9.58 |
|
|
|
19 |
A |
860 |
844 |
5.14 |
|
|
|
20 |
A |
841 |
825 |
12.76 |
|
|
|
21 |
A |
769 |
754 |
29.62 |
|
|
|
22 |
A |
652 |
639 |
0.36 |
|
|
|
23 |
A |
628 |
616 |
3.19 |
|
|
|
24 |
A |
619 |
607 |
0.55 |
|
|
|
25 |
A |
326 |
320 |
1.94 |
|
|
|
26 |
A |
239 |
234 |
1.89 |
|
|
|
27 |
A |
77 |
76 |
0.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18421.0 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 18059.9 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.540 |
|
|
|
2 |
H |
0.189 |
|
|
|
3 |
H |
0.177 |
|
|
|
4 |
H |
0.189 |
|
|
|
5 |
C |
0.403 |
|
|
|
6 |
O |
-0.346 |
|
|
|
7 |
N |
-0.164 |
|
|
|
8 |
C |
0.043 |
|
|
|
9 |
H |
0.166 |
|
|
|
10 |
C |
-0.267 |
|
|
|
11 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.915 |
2.524 |
-0.001 |
3.168 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.934 |
-3.469 |
0.001 |
y |
-3.469 |
-34.955 |
0.000 |
z |
0.001 |
0.000 |
-35.475 |
|
Traceless |
| x | y | z |
x |
4.281 |
-3.469 |
0.001 |
y |
-3.469 |
-1.751 |
0.000 |
z |
0.001 |
0.000 |
-2.530 |
|
Polar |
3z2-r2 | -5.061 |
x2-y2 | 4.021 |
xy | -3.469 |
xz | 0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.718 |
-0.383 |
0.000 |
y |
-0.383 |
7.363 |
-0.000 |
z |
0.000 |
-0.000 |
3.917 |
<r2> (average value of r
2) Å
2
<r2> |
137.067 |
(<r2>)1/2 |
11.708 |