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 |
A' |
3260 |
3088 |
1.16 |
|
|
|
2 |
A' |
3208 |
3038 |
3.12 |
|
|
|
3 |
A' |
3180 |
3012 |
14.62 |
|
|
|
4 |
A' |
3082 |
2919 |
0.22 |
|
|
|
5 |
A' |
1789 |
1694 |
141.73 |
|
|
|
6 |
A' |
1718 |
1627 |
12.62 |
|
|
|
7 |
A' |
1706 |
1616 |
12.54 |
|
|
|
8 |
A' |
1497 |
1418 |
22.56 |
|
|
|
9 |
A' |
1441 |
1365 |
9.47 |
|
|
|
10 |
A' |
1380 |
1307 |
0.64 |
|
|
|
11 |
A' |
1365 |
1293 |
1.91 |
|
|
|
12 |
A' |
1283 |
1215 |
15.80 |
|
|
|
13 |
A' |
1196 |
1133 |
8.01 |
|
|
|
14 |
A' |
1021 |
967 |
2.00 |
|
|
|
15 |
A' |
971 |
920 |
17.15 |
|
|
|
16 |
A' |
867 |
821 |
7.33 |
|
|
|
17 |
A' |
757 |
717 |
5.47 |
|
|
|
18 |
A' |
588 |
557 |
5.25 |
|
|
|
19 |
A' |
528 |
500 |
8.92 |
|
|
|
20 |
A' |
444 |
421 |
17.40 |
|
|
|
21 |
A" |
3105 |
2941 |
0.54 |
|
|
|
22 |
A" |
1294 |
1226 |
0.04 |
|
|
|
23 |
A" |
1108 |
1050 |
1.26 |
|
|
|
24 |
A" |
1060 |
1004 |
31.37 |
|
|
|
25 |
A" |
981 |
930 |
1.69 |
|
|
|
26 |
A" |
862 |
816 |
29.72 |
|
|
|
27 |
A" |
628 |
595 |
18.67 |
|
|
|
28 |
A" |
405 |
384 |
13.57 |
|
|
|
29 |
A" |
344 |
325 |
7.50 |
|
|
|
30 |
A" |
137 |
129 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20600.9 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 19513.1 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 M06-2X/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.459 |
|
|
|
2 |
C |
0.060 |
|
|
|
3 |
C |
0.336 |
|
|
|
4 |
C |
-0.209 |
|
|
|
5 |
C |
-0.217 |
|
|
|
6 |
C |
-0.299 |
|
|
|
7 |
O |
-0.472 |
|
|
|
8 |
H |
0.253 |
|
|
|
9 |
H |
0.242 |
|
|
|
10 |
H |
0.232 |
|
|
|
11 |
H |
0.266 |
|
|
|
12 |
H |
0.266 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.048 |
-2.962 |
0.000 |
3.601 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.595 |
-3.915 |
0.000 |
y |
-3.915 |
-44.242 |
0.000 |
z |
0.000 |
0.000 |
-40.827 |
|
Traceless |
| x | y | z |
x |
2.939 |
-3.915 |
0.000 |
y |
-3.915 |
-4.031 |
0.000 |
z |
0.000 |
0.000 |
1.091 |
|
Polar |
3z2-r2 | 2.183 |
x2-y2 | 4.647 |
xy | -3.915 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.224 |
-0.741 |
0.000 |
y |
-0.741 |
11.794 |
0.000 |
z |
0.000 |
0.000 |
3.460 |
<r2> (average value of r
2) Å
2
<r2> |
181.915 |
(<r2>)1/2 |
13.488 |