Vibrational Frequencies calculated at M06-2X/3-21G*
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 |
3255 |
3083 |
0.00 |
|
|
|
2 |
Ag |
1604 |
1519 |
0.00 |
|
|
|
3 |
Ag |
1280 |
1212 |
0.00 |
|
|
|
4 |
Ag |
1050 |
994 |
0.00 |
|
|
|
5 |
Ag |
625 |
592 |
0.00 |
|
|
|
6 |
Au |
1085 |
1028 |
0.00 |
|
|
|
7 |
Au |
372 |
352 |
0.00 |
|
|
|
8 |
B1g |
1003 |
950 |
0.00 |
|
|
|
9 |
B1u |
3233 |
3062 |
5.35 |
|
|
|
10 |
B1u |
1522 |
1442 |
18.25 |
|
|
|
11 |
B1u |
1178 |
1115 |
0.17 |
|
|
|
12 |
B1u |
1023 |
969 |
32.11 |
|
|
|
13 |
B2g |
1079 |
1022 |
0.00 |
|
|
|
14 |
B2g |
818 |
775 |
0.00 |
|
|
|
15 |
B2u |
3246 |
3075 |
25.90 |
|
|
|
16 |
B2u |
1462 |
1384 |
32.55 |
|
|
|
17 |
B2u |
1148 |
1088 |
7.26 |
|
|
|
18 |
B2u |
1102 |
1044 |
6.44 |
|
|
|
19 |
B3g |
3229 |
3059 |
0.00 |
|
|
|
20 |
B3g |
1562 |
1479 |
0.00 |
|
|
|
21 |
B3g |
1408 |
1334 |
0.00 |
|
|
|
22 |
B3g |
739 |
700 |
0.00 |
|
|
|
23 |
B3u |
857 |
812 |
40.59 |
|
|
|
24 |
B3u |
458 |
433 |
26.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17168.7 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 16262.2 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 M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.502 |
|
|
|
2 |
N |
-0.502 |
|
|
|
3 |
C |
0.009 |
|
|
|
4 |
C |
0.009 |
|
|
|
5 |
C |
0.009 |
|
|
|
6 |
C |
0.009 |
|
|
|
7 |
H |
0.242 |
|
|
|
8 |
H |
0.242 |
|
|
|
9 |
H |
0.242 |
|
|
|
10 |
H |
0.242 |
|
|
|
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 |
-36.387 |
0.000 |
0.000 |
y |
0.000 |
-26.252 |
0.000 |
z |
0.000 |
0.000 |
-41.595 |
|
Traceless |
| x | y | z |
x |
-2.463 |
0.000 |
0.000 |
y |
0.000 |
12.739 |
0.000 |
z |
0.000 |
0.000 |
-10.275 |
|
Polar |
3z2-r2 | -20.551 |
x2-y2 | -10.135 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.321 |
0.000 |
0.000 |
y |
0.000 |
9.139 |
0.000 |
z |
0.000 |
0.000 |
7.111 |
<r2> (average value of r
2) Å
2
<r2> |
116.165 |
(<r2>)1/2 |
10.778 |