Vibrational Frequencies calculated at B1B95/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3244 |
3107 |
0.00 |
|
|
|
2 |
Ag |
3094 |
2964 |
0.00 |
|
|
|
3 |
Ag |
1622 |
1554 |
0.00 |
|
|
|
4 |
Ag |
1482 |
1420 |
0.00 |
|
|
|
5 |
Ag |
1437 |
1377 |
0.00 |
|
|
|
6 |
Ag |
1394 |
1335 |
0.00 |
|
|
|
7 |
Ag |
1102 |
1056 |
0.00 |
|
|
|
8 |
Ag |
818 |
783 |
0.00 |
|
|
|
9 |
Ag |
638 |
611 |
0.00 |
|
|
|
10 |
Ag |
405 |
388 |
0.00 |
|
|
|
11 |
Au |
3179 |
3045 |
5.75 |
|
|
|
12 |
Au |
1441 |
1380 |
27.62 |
|
|
|
13 |
Au |
1121 |
1074 |
0.03 |
|
|
|
14 |
Au |
341 |
326 |
7.15 |
|
|
|
15 |
Au |
196 |
187 |
10.79 |
|
|
|
16 |
Au |
142 |
136 |
5.93 |
|
|
|
17 |
Bg |
3178 |
3044 |
0.00 |
|
|
|
18 |
Bg |
1438 |
1377 |
0.00 |
|
|
|
19 |
Bg |
1100 |
1053 |
0.00 |
|
|
|
20 |
Bg |
530 |
508 |
0.00 |
|
|
|
21 |
Bg |
175 |
168 |
0.00 |
|
|
|
22 |
Bu |
3244 |
3108 |
0.73 |
|
|
|
23 |
Bu |
3095 |
2964 |
8.94 |
|
|
|
24 |
Bu |
1464 |
1403 |
26.47 |
|
|
|
25 |
Bu |
1412 |
1353 |
100.07 |
|
|
|
26 |
Bu |
1366 |
1309 |
348.35 |
|
|
|
27 |
Bu |
1168 |
1119 |
33.53 |
|
|
|
28 |
Bu |
972 |
931 |
49.58 |
|
|
|
29 |
Bu |
549 |
526 |
39.46 |
|
|
|
30 |
Bu |
295 |
283 |
24.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20819.7 cm
-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 19943.2 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 B1B95/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.266 |
|
|
|
2 |
N |
0.266 |
|
|
|
3 |
O |
-0.825 |
|
|
|
4 |
O |
-0.825 |
|
|
|
5 |
C |
1.091 |
|
|
|
6 |
C |
1.091 |
|
|
|
7 |
H |
-0.298 |
|
|
|
8 |
H |
-0.117 |
|
|
|
9 |
H |
-0.117 |
|
|
|
10 |
H |
-0.298 |
|
|
|
11 |
H |
-0.117 |
|
|
|
12 |
H |
-0.117 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.713 |
10.456 |
0.000 |
y |
10.456 |
-35.650 |
0.000 |
z |
0.000 |
0.000 |
-34.722 |
|
Traceless |
| x | y | z |
x |
-2.527 |
10.456 |
0.000 |
y |
10.456 |
0.568 |
0.000 |
z |
0.000 |
0.000 |
1.960 |
|
Polar |
3z2-r2 | 3.919 |
x2-y2 | -2.063 |
xy | 10.456 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.104 |
-0.641 |
0.000 |
y |
-0.641 |
10.577 |
0.000 |
z |
0.000 |
0.000 |
5.872 |
<r2> (average value of r
2) Å
2
<r2> |
148.626 |
(<r2>)1/2 |
12.191 |