Vibrational Frequencies calculated at SVWN/6-311G*
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 |
3194 |
3163 |
3.97 |
|
|
|
2 |
A |
3096 |
3066 |
0.01 |
|
|
|
3 |
A |
3079 |
3050 |
7.29 |
|
|
|
4 |
A |
3071 |
3041 |
16.66 |
|
|
|
5 |
A |
3018 |
2989 |
9.71 |
|
|
|
6 |
A |
2986 |
2957 |
40.15 |
|
|
|
7 |
A |
2961 |
2933 |
15.80 |
|
|
|
8 |
A |
2923 |
2895 |
60.89 |
|
|
|
9 |
A |
1707 |
1691 |
135.40 |
|
|
|
10 |
A |
1455 |
1441 |
17.23 |
|
|
|
11 |
A |
1445 |
1431 |
14.57 |
|
|
|
12 |
A |
1437 |
1423 |
5.07 |
|
|
|
13 |
A |
1419 |
1405 |
40.06 |
|
|
|
14 |
A |
1417 |
1403 |
10.02 |
|
|
|
15 |
A |
1374 |
1361 |
53.56 |
|
|
|
16 |
A |
1347 |
1334 |
51.08 |
|
|
|
17 |
A |
1296 |
1284 |
122.30 |
|
|
|
18 |
A |
1171 |
1159 |
9.44 |
|
|
|
19 |
A |
1145 |
1134 |
66.75 |
|
|
|
20 |
A |
1136 |
1125 |
1.75 |
|
|
|
21 |
A |
1026 |
1016 |
3.01 |
|
|
|
22 |
A |
978 |
968 |
3.62 |
|
|
|
23 |
A |
911 |
902 |
3.27 |
|
|
|
24 |
A |
828 |
820 |
11.40 |
|
|
|
25 |
A |
788 |
781 |
63.88 |
|
|
|
26 |
A |
702 |
695 |
9.86 |
|
|
|
27 |
A |
523 |
518 |
8.79 |
|
|
|
28 |
A |
473 |
469 |
2.91 |
|
|
|
29 |
A |
413 |
409 |
0.84 |
|
|
|
30 |
A |
322 |
319 |
1.05 |
|
|
|
31 |
A |
262 |
259 |
0.47 |
|
|
|
32 |
A |
208 |
206 |
1.93 |
|
|
|
33 |
A |
87 |
86 |
5.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24097.7 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 23866.3 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.579 |
|
|
|
2 |
H |
0.237 |
|
|
|
3 |
H |
0.258 |
|
|
|
4 |
H |
0.238 |
|
|
|
5 |
O |
-0.257 |
|
|
|
6 |
C |
-0.838 |
|
|
|
7 |
H |
0.262 |
|
|
|
8 |
H |
0.268 |
|
|
|
9 |
H |
0.263 |
|
|
|
10 |
C |
0.254 |
|
|
|
11 |
C |
-0.560 |
|
|
|
12 |
H |
0.223 |
|
|
|
13 |
H |
0.231 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.112 |
1.634 |
0.349 |
2.007 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.613 |
-0.414 |
0.235 |
y |
-0.414 |
-31.859 |
-0.370 |
z |
0.235 |
-0.370 |
-33.796 |
|
Traceless |
| x | y | z |
x |
4.215 |
-0.414 |
0.235 |
y |
-0.414 |
-0.655 |
-0.370 |
z |
0.235 |
-0.370 |
-3.560 |
|
Polar |
3z2-r2 | -7.120 |
x2-y2 | 3.246 |
xy | -0.414 |
xz | 0.235 |
yz | -0.370 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.825 |
0.991 |
-0.148 |
y |
0.991 |
7.725 |
-0.123 |
z |
-0.148 |
-0.123 |
5.304 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |