Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3691 |
3666 |
9.73 |
|
|
|
2 |
A |
3496 |
3472 |
0.89 |
|
|
|
3 |
A |
3411 |
3388 |
0.93 |
|
|
|
4 |
A |
3022 |
3001 |
26.90 |
|
|
|
5 |
A |
2944 |
2924 |
58.73 |
|
|
|
6 |
A |
1613 |
1602 |
21.75 |
|
|
|
7 |
A |
1448 |
1438 |
0.07 |
|
|
|
8 |
A |
1370 |
1361 |
30.70 |
|
|
|
9 |
A |
1341 |
1332 |
1.97 |
|
|
|
10 |
A |
1323 |
1314 |
1.92 |
|
|
|
11 |
A |
1129 |
1121 |
24.95 |
|
|
|
12 |
A |
1072 |
1065 |
22.27 |
|
|
|
13 |
A |
948 |
941 |
225.14 |
|
|
|
14 |
A |
880 |
874 |
3.95 |
|
|
|
15 |
A |
788 |
782 |
156.65 |
|
|
|
16 |
A |
462 |
459 |
45.64 |
|
|
|
17 |
A |
398 |
395 |
83.65 |
|
|
|
18 |
A |
275 |
273 |
60.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14805.2 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 14703.0 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 PBEPBEultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.285 |
|
|
|
2 |
C |
0.036 |
|
|
|
3 |
O |
-0.314 |
|
|
|
4 |
H |
0.129 |
|
|
|
5 |
H |
0.118 |
|
|
|
6 |
H |
0.058 |
|
|
|
7 |
H |
0.086 |
|
|
|
8 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.373 |
-1.072 |
1.193 |
1.647 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.335 |
-1.357 |
-1.819 |
y |
-1.357 |
-17.538 |
-1.336 |
z |
-1.819 |
-1.336 |
-16.906 |
|
Traceless |
| x | y | z |
x |
-6.113 |
-1.357 |
-1.819 |
y |
-1.357 |
2.582 |
-1.336 |
z |
-1.819 |
-1.336 |
3.531 |
|
Polar |
3z2-r2 | 7.062 |
x2-y2 | -5.797 |
xy | -1.357 |
xz | -1.819 |
yz | -1.336 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.539 |
-0.065 |
-0.116 |
y |
-0.065 |
4.099 |
-0.134 |
z |
-0.116 |
-0.134 |
3.962 |
<r2> (average value of r
2) Å
2
<r2> |
50.289 |
(<r2>)1/2 |
7.092 |