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 |
3604 |
3579 |
28.40 |
|
|
|
2 |
A |
3566 |
3541 |
34.26 |
|
|
|
3 |
A |
3485 |
3461 |
9.99 |
|
|
|
4 |
A |
3056 |
3035 |
12.96 |
|
|
|
5 |
A |
2971 |
2951 |
36.73 |
|
|
|
6 |
A |
2929 |
2909 |
52.43 |
|
|
|
7 |
A |
1734 |
1722 |
414.62 |
|
|
|
8 |
A |
1567 |
1556 |
120.13 |
|
|
|
9 |
A |
1471 |
1461 |
40.35 |
|
|
|
10 |
A |
1439 |
1429 |
44.71 |
|
|
|
11 |
A |
1433 |
1423 |
29.10 |
|
|
|
12 |
A |
1394 |
1384 |
12.76 |
|
|
|
13 |
A |
1357 |
1348 |
119.36 |
|
|
|
14 |
A |
1166 |
1158 |
3.41 |
|
|
|
15 |
A |
1113 |
1105 |
8.11 |
|
|
|
16 |
A |
1103 |
1095 |
20.64 |
|
|
|
17 |
A |
1038 |
1031 |
30.57 |
|
|
|
18 |
A |
865 |
859 |
4.60 |
|
|
|
19 |
A |
740 |
735 |
29.13 |
|
|
|
20 |
A |
572 |
568 |
24.79 |
|
|
|
21 |
A |
537 |
533 |
96.24 |
|
|
|
22 |
A |
507 |
503 |
53.23 |
|
|
|
23 |
A |
460 |
457 |
22.52 |
|
|
|
24 |
A |
367 |
364 |
102.99 |
|
|
|
25 |
A |
264 |
262 |
4.25 |
|
|
|
26 |
A |
137 |
136 |
3.16 |
|
|
|
27 |
A |
88 |
87 |
4.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19480.1 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 19345.7 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 |
-0.197 |
|
|
|
2 |
H |
0.078 |
|
|
|
3 |
H |
0.101 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
H |
0.139 |
|
|
|
6 |
N |
-0.122 |
|
|
|
7 |
C |
0.181 |
|
|
|
8 |
H |
0.134 |
|
|
|
9 |
H |
0.152 |
|
|
|
10 |
N |
-0.227 |
|
|
|
11 |
O |
-0.334 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.476 |
1.888 |
-0.607 |
4.002 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.684 |
5.218 |
-0.716 |
y |
5.218 |
-26.576 |
-1.829 |
z |
-0.716 |
-1.829 |
-31.800 |
|
Traceless |
| x | y | z |
x |
-2.496 |
5.218 |
-0.716 |
y |
5.218 |
5.166 |
-1.829 |
z |
-0.716 |
-1.829 |
-2.670 |
|
Polar |
3z2-r2 | -5.340 |
x2-y2 | -5.108 |
xy | 5.218 |
xz | -0.716 |
yz | -1.829 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.359 |
-0.095 |
0.060 |
y |
-0.095 |
7.107 |
-0.067 |
z |
0.060 |
-0.067 |
4.659 |
<r2> (average value of r
2) Å
2
<r2> |
119.930 |
(<r2>)1/2 |
10.951 |