Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
3215 |
3173 |
1.06 |
|
|
|
2 |
A |
3173 |
3132 |
4.01 |
|
|
|
3 |
A |
3078 |
3038 |
9.79 |
|
|
|
4 |
A |
3037 |
2998 |
9.26 |
|
|
|
5 |
A |
2983 |
2944 |
18.36 |
|
|
|
6 |
A |
1593 |
1572 |
36.23 |
|
|
|
7 |
A |
1466 |
1447 |
37.91 |
|
|
|
8 |
A |
1459 |
1440 |
14.51 |
|
|
|
9 |
A |
1447 |
1428 |
7.31 |
|
|
|
10 |
A |
1385 |
1367 |
0.35 |
|
|
|
11 |
A |
1333 |
1316 |
5.17 |
|
|
|
12 |
A |
1222 |
1207 |
19.67 |
|
|
|
13 |
A |
1183 |
1168 |
7.93 |
|
|
|
14 |
A |
1038 |
1024 |
1.57 |
|
|
|
15 |
A |
1033 |
1019 |
5.59 |
|
|
|
16 |
A |
1000 |
987 |
6.19 |
|
|
|
17 |
A |
969 |
956 |
2.63 |
|
|
|
18 |
A |
918 |
907 |
10.19 |
|
|
|
19 |
A |
877 |
865 |
5.88 |
|
|
|
20 |
A |
835 |
824 |
12.46 |
|
|
|
21 |
A |
770 |
760 |
40.17 |
|
|
|
22 |
A |
651 |
642 |
0.17 |
|
|
|
23 |
A |
633 |
624 |
1.27 |
|
|
|
24 |
A |
624 |
616 |
1.45 |
|
|
|
25 |
A |
329 |
325 |
2.11 |
|
|
|
26 |
A |
239 |
236 |
2.21 |
|
|
|
27 |
A |
86 |
85 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18286.8 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 18049.1 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.164 |
|
|
|
2 |
H |
0.133 |
|
|
|
3 |
H |
0.120 |
|
|
|
4 |
H |
0.133 |
|
|
|
5 |
C |
0.596 |
|
|
|
6 |
O |
-0.493 |
|
|
|
7 |
N |
-0.523 |
|
|
|
8 |
C |
0.194 |
|
|
|
9 |
H |
0.144 |
|
|
|
10 |
C |
-0.259 |
|
|
|
11 |
H |
0.120 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.009 |
2.584 |
-0.001 |
3.273 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.749 |
-3.710 |
0.001 |
y |
-3.710 |
-35.863 |
0.000 |
z |
0.001 |
0.000 |
-36.336 |
|
Traceless |
| x | y | z |
x |
4.351 |
-3.710 |
0.001 |
y |
-3.710 |
-1.820 |
0.000 |
z |
0.001 |
0.000 |
-2.530 |
|
Polar |
3z2-r2 | -5.061 |
x2-y2 | 4.114 |
xy | -3.710 |
xz | 0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.264 |
-0.226 |
0.000 |
y |
-0.226 |
8.748 |
-0.000 |
z |
0.000 |
-0.000 |
6.059 |
<r2> (average value of r
2) Å
2
<r2> |
136.720 |
(<r2>)1/2 |
11.693 |