Vibrational Frequencies calculated at PBEPBE/cc-pVTZ
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 |
3620 |
3595 |
38.87 |
|
|
|
2 |
A |
3503 |
3479 |
13.33 |
|
|
|
3 |
A |
3062 |
3041 |
17.99 |
|
|
|
4 |
A |
3056 |
3035 |
16.52 |
|
|
|
5 |
A |
2982 |
2962 |
13.77 |
|
|
|
6 |
A |
2968 |
2948 |
23.21 |
|
|
|
7 |
A |
2913 |
2893 |
40.80 |
|
|
|
8 |
A |
1779 |
1767 |
452.11 |
|
|
|
9 |
A |
1565 |
1554 |
118.27 |
|
|
|
10 |
A |
1466 |
1456 |
1.23 |
|
|
|
11 |
A |
1449 |
1439 |
4.48 |
|
|
|
12 |
A |
1432 |
1422 |
6.91 |
|
|
|
13 |
A |
1369 |
1360 |
3.86 |
|
|
|
14 |
A |
1351 |
1342 |
27.36 |
|
|
|
15 |
A |
1283 |
1275 |
306.62 |
|
|
|
16 |
A |
1259 |
1250 |
4.46 |
|
|
|
17 |
A |
1133 |
1125 |
4.19 |
|
|
|
18 |
A |
1114 |
1106 |
10.77 |
|
|
|
19 |
A |
1062 |
1055 |
33.35 |
|
|
|
20 |
A |
1041 |
1034 |
124.41 |
|
|
|
21 |
A |
957 |
951 |
26.92 |
|
|
|
22 |
A |
828 |
822 |
12.89 |
|
|
|
23 |
A |
810 |
804 |
1.27 |
|
|
|
24 |
A |
738 |
733 |
17.53 |
|
|
|
25 |
A |
556 |
552 |
18.50 |
|
|
|
26 |
A |
535 |
531 |
2.88 |
|
|
|
27 |
A |
511 |
507 |
56.71 |
|
|
|
28 |
A |
374 |
372 |
65.79 |
|
|
|
29 |
A |
363 |
360 |
60.55 |
|
|
|
30 |
A |
248 |
246 |
0.29 |
|
|
|
31 |
A |
209 |
208 |
2.77 |
|
|
|
32 |
A |
114 |
113 |
0.73 |
|
|
|
33 |
A |
88 |
87 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22868.5 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 22710.7 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-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.284 |
|
|
|
2 |
H |
0.108 |
|
|
|
3 |
H |
0.091 |
|
|
|
4 |
H |
0.110 |
|
|
|
5 |
C |
0.004 |
|
|
|
6 |
H |
0.076 |
|
|
|
7 |
H |
0.057 |
|
|
|
8 |
O |
-0.168 |
|
|
|
9 |
N |
-0.219 |
|
|
|
10 |
H |
0.142 |
|
|
|
11 |
H |
0.158 |
|
|
|
12 |
C |
0.217 |
|
|
|
13 |
O |
-0.293 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.374 |
4.165 |
-0.569 |
4.828 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.974 |
-5.857 |
0.914 |
y |
-5.857 |
-36.127 |
-1.319 |
z |
0.914 |
-1.319 |
-36.458 |
|
Traceless |
| x | y | z |
x |
0.319 |
-5.857 |
0.914 |
y |
-5.857 |
0.088 |
-1.319 |
z |
0.914 |
-1.319 |
-0.407 |
|
Polar |
3z2-r2 | -0.814 |
x2-y2 | 0.153 |
xy | -5.857 |
xz | 0.914 |
yz | -1.319 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.146 |
0.223 |
-0.045 |
y |
0.223 |
8.048 |
-0.057 |
z |
-0.045 |
-0.057 |
5.854 |
<r2> (average value of r
2) Å
2
<r2> |
193.724 |
(<r2>)1/2 |
13.918 |