Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3135 |
3117 |
8.71 |
|
|
|
2 |
A1 |
3102 |
3084 |
0.73 |
|
|
|
3 |
A1 |
1568 |
1558 |
4.66 |
|
|
|
4 |
A1 |
1428 |
1419 |
1.26 |
|
|
|
5 |
A1 |
1190 |
1184 |
0.08 |
|
|
|
6 |
A1 |
1122 |
1116 |
0.00 |
|
|
|
7 |
A1 |
1066 |
1060 |
11.52 |
|
|
|
8 |
A1 |
990 |
985 |
6.43 |
|
|
|
9 |
A1 |
654 |
650 |
2.70 |
|
|
|
10 |
A2 |
984 |
978 |
0.00 |
|
|
|
11 |
A2 |
908 |
903 |
0.00 |
|
|
|
12 |
A2 |
753 |
748 |
0.00 |
|
|
|
13 |
A2 |
345 |
343 |
0.00 |
|
|
|
14 |
B1 |
943 |
938 |
0.02 |
|
|
|
15 |
B1 |
730 |
726 |
29.52 |
|
|
|
16 |
B1 |
340 |
338 |
7.56 |
|
|
|
17 |
B2 |
3119 |
3101 |
17.67 |
|
|
|
18 |
B2 |
3097 |
3079 |
11.81 |
|
|
|
19 |
B2 |
1562 |
1553 |
3.97 |
|
|
|
20 |
B2 |
1377 |
1369 |
15.73 |
|
|
|
21 |
B2 |
1257 |
1249 |
1.75 |
|
|
|
22 |
B2 |
1049 |
1043 |
0.38 |
|
|
|
23 |
B2 |
1018 |
1012 |
1.77 |
|
|
|
24 |
B2 |
606 |
603 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16171.1 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 16077.4 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.018 |
|
|
|
2 |
C |
0.018 |
|
|
|
3 |
C |
0.090 |
|
|
|
4 |
C |
0.090 |
|
|
|
5 |
H |
0.000 |
|
|
|
6 |
H |
0.000 |
|
|
|
7 |
H |
0.018 |
|
|
|
8 |
H |
0.018 |
|
|
|
9 |
N |
-0.126 |
|
|
|
10 |
N |
-0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
3.781 |
3.781 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.568 |
0.000 |
0.000 |
y |
0.000 |
-29.733 |
0.000 |
z |
0.000 |
0.000 |
-37.204 |
|
Traceless |
| x | y | z |
x |
-2.100 |
0.000 |
0.000 |
y |
0.000 |
6.653 |
0.000 |
z |
0.000 |
0.000 |
-4.554 |
|
Polar |
3z2-r2 | -9.107 |
x2-y2 | -5.835 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.404 |
0.000 |
0.000 |
y |
0.000 |
9.955 |
0.000 |
z |
0.000 |
0.000 |
8.888 |
<r2> (average value of r
2) Å
2
<r2> |
117.392 |
(<r2>)1/2 |
10.835 |