Vibrational Frequencies calculated at PBEPBEultrafine_cp_opt/aug-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' |
3619 |
3583 |
74.78 |
|
|
|
2 |
A' |
3566 |
3531 |
41.08 |
|
|
|
3 |
A' |
3461 |
3426 |
7.01 |
|
|
|
4 |
A' |
3148 |
3116 |
1005.64 |
|
|
|
5 |
A' |
2974 |
2945 |
61.85 |
|
|
|
6 |
A' |
2880 |
2851 |
327.77 |
|
|
|
7 |
A' |
2862 |
2834 |
932.62 |
|
|
|
8 |
A' |
1709 |
1692 |
582.95 |
|
|
|
9 |
A' |
1669 |
1652 |
78.93 |
|
|
|
10 |
A' |
1604 |
1588 |
0.17 |
|
|
|
11 |
A' |
1583 |
1567 |
0.03 |
|
|
|
12 |
A' |
1381 |
1367 |
21.64 |
|
|
|
13 |
A' |
1368 |
1354 |
16.83 |
|
|
|
14 |
A' |
1323 |
1310 |
30.69 |
|
|
|
15 |
A' |
1312 |
1299 |
89.28 |
|
|
|
16 |
A' |
1127 |
1115 |
61.21 |
|
|
|
17 |
A' |
1087 |
1076 |
1.27 |
|
|
|
18 |
A' |
1072 |
1061 |
10.29 |
|
|
|
19 |
A' |
633 |
627 |
8.11 |
|
|
|
20 |
A' |
573 |
567 |
6.51 |
|
|
|
21 |
A' |
238 |
236 |
97.50 |
|
|
|
22 |
A' |
178 |
177 |
1.85 |
|
|
|
23 |
A' |
160 |
158 |
0.28 |
|
|
|
24 |
A" |
1027 |
1016 |
21.92 |
|
|
|
25 |
A" |
1006 |
996 |
0.00 |
|
|
|
26 |
A" |
900 |
891 |
27.18 |
|
|
|
27 |
A" |
803 |
795 |
5.44 |
|
|
|
28 |
A" |
730 |
723 |
117.48 |
|
|
|
29 |
A" |
512 |
507 |
77.99 |
|
|
|
30 |
A" |
365 |
362 |
55.47 |
|
|
|
31 |
A" |
160 |
159 |
4.51 |
|
|
|
32 |
A" |
115 |
113 |
79.84 |
|
|
|
33 |
A" |
58 |
58 |
7.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22601.1 cm
-1
Scaled (by 0.99) Zero Point Vibrational Energy (zpe) 22375.1 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_cp_opt/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.000 |
|
|
|
2 |
N |
0.000 |
|
|
|
3 |
N |
-0.481 |
|
|
|
4 |
C |
0.000 |
|
|
|
5 |
O |
0.000 |
|
|
|
6 |
C |
-0.070 |
|
|
|
7 |
N |
-0.095 |
|
|
|
8 |
H |
0.105 |
|
|
|
9 |
H |
0.000 |
|
|
|
10 |
H |
0.000 |
|
|
|
11 |
H |
0.089 |
|
|
|
12 |
H |
0.408 |
|
|
|
13 |
H |
0.043 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.669 |
-0.979 |
0.000 |
1.935 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.170 |
7.854 |
0.000 |
y |
7.854 |
-28.898 |
0.000 |
z |
0.000 |
0.000 |
-40.262 |
|
Traceless |
| x | y | z |
x |
3.409 |
7.854 |
0.000 |
y |
7.854 |
6.818 |
0.000 |
z |
0.000 |
0.000 |
-10.227 |
|
Polar |
3z2-r2 | -20.454 |
x2-y2 | -2.272 |
xy | 7.854 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.283 |
-0.487 |
0.000 |
y |
-0.487 |
6.977 |
0.000 |
z |
0.000 |
0.000 |
3.832 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |