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 |
3441 |
3260 |
0.36 |
|
|
|
2 |
A |
3135 |
2970 |
1.98 |
|
|
|
3 |
A |
3091 |
2927 |
5.33 |
|
|
|
4 |
A |
3018 |
2859 |
77.50 |
|
|
|
5 |
A |
1592 |
1508 |
2.29 |
|
|
|
6 |
A |
1562 |
1480 |
0.16 |
|
|
|
7 |
A |
1545 |
1463 |
2.67 |
|
|
|
8 |
A |
1495 |
1416 |
0.28 |
|
|
|
9 |
A |
1268 |
1201 |
14.10 |
|
|
|
10 |
A |
1158 |
1097 |
4.38 |
|
|
|
11 |
A |
1135 |
1075 |
0.31 |
|
|
|
12 |
A |
945 |
895 |
28.06 |
|
|
|
13 |
A |
647 |
613 |
174.75 |
|
|
|
14 |
A |
330 |
313 |
15.60 |
|
|
|
15 |
A |
300 |
284 |
0.88 |
|
|
|
16 |
A |
182 |
172 |
0.29 |
|
|
|
17 |
B |
3459 |
3276 |
0.92 |
|
|
|
18 |
B |
3134 |
2969 |
29.88 |
|
|
|
19 |
B |
3091 |
2928 |
48.37 |
|
|
|
20 |
B |
3005 |
2847 |
7.44 |
|
|
|
21 |
B |
1585 |
1502 |
13.91 |
|
|
|
22 |
B |
1560 |
1478 |
21.59 |
|
|
|
23 |
B |
1480 |
1402 |
1.45 |
|
|
|
24 |
B |
1465 |
1388 |
0.38 |
|
|
|
25 |
B |
1178 |
1115 |
7.75 |
|
|
|
26 |
B |
1148 |
1088 |
23.52 |
|
|
|
27 |
B |
1016 |
963 |
0.30 |
|
|
|
28 |
B |
680 |
644 |
43.51 |
|
|
|
29 |
B |
479 |
453 |
7.80 |
|
|
|
30 |
B |
229 |
217 |
1.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24176.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 22899.6 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 |
-0.466 |
|
|
|
2 |
N |
-0.466 |
|
|
|
3 |
C |
-0.414 |
|
|
|
4 |
C |
-0.414 |
|
|
|
5 |
H |
0.298 |
|
|
|
6 |
H |
0.298 |
|
|
|
7 |
H |
0.209 |
|
|
|
8 |
H |
0.169 |
|
|
|
9 |
H |
0.203 |
|
|
|
10 |
H |
0.209 |
|
|
|
11 |
H |
0.169 |
|
|
|
12 |
H |
0.203 |
|
|
|
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 |
1.813 |
1.813 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.732 |
-2.013 |
0.000 |
y |
-2.013 |
-25.407 |
0.000 |
z |
0.000 |
0.000 |
-29.338 |
|
Traceless |
| x | y | z |
x |
3.641 |
-2.013 |
0.000 |
y |
-2.013 |
1.128 |
0.000 |
z |
0.000 |
0.000 |
-4.769 |
|
Polar |
3z2-r2 | -9.538 |
x2-y2 | 1.675 |
xy | -2.013 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.584 |
-0.310 |
0.000 |
y |
-0.310 |
5.859 |
0.000 |
z |
0.000 |
0.000 |
4.443 |
<r2> (average value of r
2) Å
2
<r2> |
92.519 |
(<r2>)1/2 |
9.619 |