Vibrational Frequencies calculated at SVWN/TZVP
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' |
3061 |
3026 |
8.29 |
|
|
|
2 |
A' |
3043 |
3008 |
24.66 |
|
|
|
3 |
A' |
3000 |
2966 |
4.93 |
|
|
|
4 |
A' |
2964 |
2929 |
12.30 |
|
|
|
5 |
A' |
2725 |
2693 |
108.90 |
|
|
|
6 |
A' |
1808 |
1787 |
224.55 |
|
|
|
7 |
A' |
1439 |
1422 |
25.41 |
|
|
|
8 |
A' |
1430 |
1414 |
17.51 |
|
|
|
9 |
A' |
1359 |
1344 |
4.02 |
|
|
|
10 |
A' |
1343 |
1328 |
7.53 |
|
|
|
11 |
A' |
1260 |
1246 |
0.06 |
|
|
|
12 |
A' |
1152 |
1139 |
6.04 |
|
|
|
13 |
A' |
1140 |
1127 |
1.40 |
|
|
|
14 |
A' |
919 |
908 |
18.22 |
|
|
|
15 |
A' |
840 |
831 |
28.93 |
|
|
|
16 |
A' |
546 |
540 |
5.44 |
|
|
|
17 |
A' |
343 |
339 |
6.35 |
|
|
|
18 |
A' |
323 |
320 |
0.26 |
|
|
|
19 |
A' |
235 |
232 |
1.05 |
|
|
|
20 |
A" |
3062 |
3027 |
9.60 |
|
|
|
21 |
A" |
3041 |
3006 |
1.76 |
|
|
|
22 |
A" |
2964 |
2930 |
12.97 |
|
|
|
23 |
A" |
1413 |
1397 |
2.42 |
|
|
|
24 |
A" |
1409 |
1393 |
2.60 |
|
|
|
25 |
A" |
1329 |
1314 |
13.24 |
|
|
|
26 |
A" |
1288 |
1274 |
0.00 |
|
|
|
27 |
A" |
1116 |
1103 |
0.37 |
|
|
|
28 |
A" |
981 |
970 |
0.82 |
|
|
|
29 |
A" |
917 |
906 |
0.41 |
|
|
|
30 |
A" |
899 |
888 |
2.64 |
|
|
|
31 |
A" |
326 |
322 |
0.66 |
|
|
|
32 |
A" |
211 |
208 |
0.10 |
|
|
|
33 |
A" |
64 |
64 |
4.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23974.6 cm
-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 23698.9 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 SVWN/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.186 |
|
|
|
2 |
H |
0.186 |
|
|
|
3 |
H |
0.164 |
|
|
|
4 |
H |
0.164 |
|
|
|
5 |
H |
0.181 |
|
|
|
6 |
H |
0.181 |
|
|
|
7 |
C |
-0.476 |
|
|
|
8 |
C |
-0.476 |
|
|
|
9 |
H |
0.202 |
|
|
|
10 |
C |
-0.246 |
|
|
|
11 |
C |
0.077 |
|
|
|
12 |
H |
0.081 |
|
|
|
13 |
O |
-0.223 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.332 |
2.935 |
0.000 |
2.954 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.500 |
1.046 |
0.000 |
y |
1.046 |
-38.767 |
0.000 |
z |
0.000 |
0.000 |
-31.177 |
|
Traceless |
| x | y | z |
x |
3.472 |
1.046 |
0.000 |
y |
1.046 |
-7.428 |
0.000 |
z |
0.000 |
0.000 |
3.956 |
|
Polar |
3z2-r2 | 7.912 |
x2-y2 | 7.267 |
xy | 1.046 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.490 |
-0.174 |
0.000 |
y |
-0.174 |
8.925 |
0.000 |
z |
0.000 |
0.000 |
7.378 |
<r2> (average value of r
2) Å
2
<r2> |
132.730 |
(<r2>)1/2 |
11.521 |