Vibrational Frequencies calculated at PBEPBE/3-21G
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' |
3402 |
3371 |
13.33 |
|
|
|
2 |
A' |
3161 |
3132 |
2.46 |
|
|
|
3 |
A' |
3150 |
3121 |
13.29 |
|
|
|
4 |
A' |
3132 |
3104 |
15.55 |
|
|
|
5 |
A' |
3124 |
3096 |
0.03 |
|
|
|
6 |
A' |
3103 |
3074 |
11.87 |
|
|
|
7 |
A' |
1604 |
1590 |
33.00 |
|
|
|
8 |
A' |
1576 |
1562 |
27.32 |
|
|
|
9 |
A' |
1510 |
1496 |
21.62 |
|
|
|
10 |
A' |
1474 |
1460 |
31.71 |
|
|
|
11 |
A' |
1371 |
1358 |
27.46 |
|
|
|
12 |
A' |
1341 |
1329 |
5.14 |
|
|
|
13 |
A' |
1281 |
1270 |
20.96 |
|
|
|
14 |
A' |
1199 |
1188 |
2.02 |
|
|
|
15 |
A' |
1191 |
1180 |
0.98 |
|
|
|
16 |
A' |
1158 |
1147 |
184.75 |
|
|
|
17 |
A' |
1077 |
1067 |
26.24 |
|
|
|
18 |
A' |
1027 |
1018 |
2.87 |
|
|
|
19 |
A' |
1005 |
996 |
4.84 |
|
|
|
20 |
A' |
810 |
802 |
19.28 |
|
|
|
21 |
A' |
633 |
628 |
0.30 |
|
|
|
22 |
A' |
531 |
527 |
1.07 |
|
|
|
23 |
A' |
381 |
378 |
11.51 |
|
|
|
24 |
A" |
979 |
970 |
1.45 |
|
|
|
25 |
A" |
954 |
945 |
0.03 |
|
|
|
26 |
A" |
890 |
882 |
15.14 |
|
|
|
27 |
A" |
815 |
807 |
0.22 |
|
|
|
28 |
A" |
765 |
758 |
46.95 |
|
|
|
29 |
A" |
703 |
696 |
51.80 |
|
|
|
30 |
A" |
512 |
508 |
11.15 |
|
|
|
31 |
A" |
422 |
418 |
1.58 |
|
|
|
32 |
A" |
392 |
389 |
140.88 |
|
|
|
33 |
A" |
230 |
228 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22449.7 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 22245.4 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.253 |
|
|
|
2 |
C |
-0.228 |
|
|
|
3 |
C |
-0.199 |
|
|
|
4 |
C |
-0.205 |
|
|
|
5 |
C |
-0.201 |
|
|
|
6 |
C |
-0.194 |
|
|
|
7 |
O |
-0.560 |
|
|
|
8 |
H |
0.352 |
|
|
|
9 |
H |
0.184 |
|
|
|
10 |
H |
0.198 |
|
|
|
11 |
H |
0.193 |
|
|
|
12 |
H |
0.199 |
|
|
|
13 |
H |
0.210 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.459 |
0.280 |
0.000 |
1.485 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.825 |
-4.701 |
0.000 |
y |
-4.701 |
-35.853 |
0.000 |
z |
0.000 |
0.000 |
-45.200 |
|
Traceless |
| x | y | z |
x |
5.702 |
-4.701 |
0.000 |
y |
-4.701 |
4.159 |
0.000 |
z |
0.000 |
0.000 |
-9.861 |
|
Polar |
3z2-r2 | -19.722 |
x2-y2 | 1.029 |
xy | -4.701 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.563 |
-0.354 |
0.000 |
y |
-0.354 |
12.060 |
0.000 |
z |
0.000 |
0.000 |
2.435 |
<r2> (average value of r
2) Å
2
<r2> |
189.297 |
(<r2>)1/2 |
13.759 |