Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
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 |
3612 |
3568 |
32.11 |
|
|
|
2 |
A |
3570 |
3527 |
37.76 |
|
|
|
3 |
A |
3493 |
3450 |
11.93 |
|
|
|
4 |
A |
3061 |
3024 |
12.20 |
|
|
|
5 |
A |
2976 |
2940 |
34.64 |
|
|
|
6 |
A |
2933 |
2897 |
51.25 |
|
|
|
7 |
A |
1726 |
1705 |
443.29 |
|
|
|
8 |
A |
1567 |
1548 |
124.64 |
|
|
|
9 |
A |
1470 |
1453 |
43.71 |
|
|
|
10 |
A |
1439 |
1421 |
52.99 |
|
|
|
11 |
A |
1435 |
1417 |
20.73 |
|
|
|
12 |
A |
1397 |
1380 |
12.52 |
|
|
|
13 |
A |
1360 |
1343 |
121.92 |
|
|
|
14 |
A |
1168 |
1154 |
3.50 |
|
|
|
15 |
A |
1112 |
1099 |
7.54 |
|
|
|
16 |
A |
1103 |
1090 |
20.74 |
|
|
|
17 |
A |
1038 |
1026 |
29.86 |
|
|
|
18 |
A |
867 |
856 |
4.65 |
|
|
|
19 |
A |
739 |
731 |
25.16 |
|
|
|
20 |
A |
571 |
564 |
22.62 |
|
|
|
21 |
A |
534 |
527 |
73.06 |
|
|
|
22 |
A |
499 |
493 |
68.93 |
|
|
|
23 |
A |
455 |
449 |
21.88 |
|
|
|
24 |
A |
365 |
360 |
117.89 |
|
|
|
25 |
A |
266 |
263 |
4.36 |
|
|
|
26 |
A |
139 |
137 |
2.55 |
|
|
|
27 |
A |
86 |
85 |
4.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19489.3 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 19253.5 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.201 |
|
|
|
2 |
H |
0.086 |
|
|
|
3 |
H |
0.093 |
|
|
|
4 |
H |
0.116 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
N |
-0.186 |
|
|
|
7 |
C |
0.219 |
|
|
|
8 |
H |
0.152 |
|
|
|
9 |
H |
0.180 |
|
|
|
10 |
N |
-0.281 |
|
|
|
11 |
O |
-0.350 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.595 |
1.944 |
-0.594 |
4.130 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.943 |
5.352 |
-0.684 |
y |
5.352 |
-26.712 |
-1.769 |
z |
-0.684 |
-1.769 |
-32.059 |
|
Traceless |
| x | y | z |
x |
-2.558 |
5.352 |
-0.684 |
y |
5.352 |
5.289 |
-1.769 |
z |
-0.684 |
-1.769 |
-2.731 |
|
Polar |
3z2-r2 | -5.462 |
x2-y2 | -5.231 |
xy | 5.352 |
xz | -0.684 |
yz | -1.769 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.562 |
-0.138 |
0.058 |
y |
-0.138 |
7.300 |
-0.053 |
z |
0.058 |
-0.053 |
4.939 |
<r2> (average value of r
2) Å
2
<r2> |
120.100 |
(<r2>)1/2 |
10.959 |