Vibrational Frequencies calculated at PBEPBE/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 |
3706 |
3668 |
16.55 |
|
|
|
2 |
A |
3688 |
3649 |
7.28 |
|
|
|
3 |
A |
3581 |
3544 |
29.66 |
|
|
|
4 |
A |
3000 |
2969 |
53.97 |
|
|
|
5 |
A |
2994 |
2963 |
40.42 |
|
|
|
6 |
A |
2962 |
2931 |
43.50 |
|
|
|
7 |
A |
2940 |
2909 |
43.12 |
|
|
|
8 |
A |
2923 |
2892 |
58.54 |
|
|
|
9 |
A |
1482 |
1466 |
6.20 |
|
|
|
10 |
A |
1466 |
1451 |
13.03 |
|
|
|
11 |
A |
1421 |
1406 |
33.20 |
|
|
|
12 |
A |
1416 |
1401 |
31.60 |
|
|
|
13 |
A |
1385 |
1371 |
19.47 |
|
|
|
14 |
A |
1333 |
1319 |
2.91 |
|
|
|
15 |
A |
1299 |
1286 |
44.62 |
|
|
|
16 |
A |
1249 |
1236 |
17.02 |
|
|
|
17 |
A |
1216 |
1204 |
15.96 |
|
|
|
18 |
A |
1193 |
1181 |
0.58 |
|
|
|
19 |
A |
1169 |
1157 |
29.40 |
|
|
|
20 |
A |
1102 |
1090 |
20.94 |
|
|
|
21 |
A |
1065 |
1054 |
63.20 |
|
|
|
22 |
A |
1035 |
1024 |
133.92 |
|
|
|
23 |
A |
1030 |
1019 |
43.02 |
|
|
|
24 |
A |
965 |
955 |
22.74 |
|
|
|
25 |
A |
912 |
903 |
10.20 |
|
|
|
26 |
A |
811 |
802 |
14.05 |
|
|
|
27 |
A |
637 |
630 |
30.75 |
|
|
|
28 |
A |
504 |
499 |
126.12 |
|
|
|
29 |
A |
469 |
464 |
8.41 |
|
|
|
30 |
A |
391 |
387 |
4.82 |
|
|
|
31 |
A |
274 |
271 |
3.43 |
|
|
|
32 |
A |
249 |
247 |
51.60 |
|
|
|
33 |
A |
227 |
225 |
94.70 |
|
|
|
34 |
A |
215 |
213 |
79.67 |
|
|
|
35 |
A |
161 |
159 |
27.64 |
|
|
|
36 |
A |
99 |
98 |
2.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 25283.4 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 25020.5 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.202 |
|
|
|
2 |
H |
0.218 |
|
|
|
3 |
C |
-0.249 |
|
|
|
4 |
H |
0.217 |
|
|
|
5 |
C |
-0.090 |
|
|
|
6 |
H |
0.202 |
|
|
|
7 |
H |
0.192 |
|
|
|
8 |
C |
-0.213 |
|
|
|
9 |
H |
0.384 |
|
|
|
10 |
O |
-0.545 |
|
|
|
11 |
H |
0.394 |
|
|
|
12 |
O |
-0.563 |
|
|
|
13 |
H |
0.378 |
|
|
|
14 |
O |
-0.528 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.386 |
-2.166 |
-0.732 |
2.319 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.969 |
4.181 |
-3.284 |
y |
4.181 |
-38.913 |
-0.315 |
z |
-3.284 |
-0.315 |
-36.348 |
|
Traceless |
| x | y | z |
x |
8.661 |
4.181 |
-3.284 |
y |
4.181 |
-6.255 |
-0.315 |
z |
-3.284 |
-0.315 |
-2.407 |
|
Polar |
3z2-r2 | -4.814 |
x2-y2 | 9.944 |
xy | 4.181 |
xz | -3.284 |
yz | -0.315 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.644 |
0.168 |
-0.118 |
y |
0.168 |
6.836 |
-0.232 |
z |
-0.118 |
-0.232 |
6.597 |
<r2> (average value of r
2) Å
2
<r2> |
175.154 |
(<r2>)1/2 |
13.235 |