Vibrational Frequencies calculated at B3PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3238 |
3112 |
3.21 |
|
|
|
2 |
A1 |
3223 |
3098 |
5.84 |
|
|
|
3 |
A1 |
3205 |
3081 |
0.00 |
|
|
|
4 |
A1 |
2340 |
2249 |
14.31 |
|
|
|
5 |
A1 |
1643 |
1579 |
0.84 |
|
|
|
6 |
A1 |
1545 |
1485 |
14.52 |
|
|
|
7 |
A1 |
1245 |
1197 |
0.02 |
|
|
|
8 |
A1 |
1233 |
1185 |
1.81 |
|
|
|
9 |
A1 |
1064 |
1022 |
3.71 |
|
|
|
10 |
A1 |
1036 |
996 |
0.00 |
|
|
|
11 |
A1 |
787 |
757 |
2.12 |
|
|
|
12 |
A1 |
479 |
460 |
0.03 |
|
|
|
13 |
A2 |
1016 |
977 |
0.00 |
|
|
|
14 |
A2 |
876 |
842 |
0.00 |
|
|
|
15 |
A2 |
416 |
400 |
0.00 |
|
|
|
16 |
B1 |
1047 |
1007 |
0.08 |
|
|
|
17 |
B1 |
970 |
932 |
4.49 |
|
|
|
18 |
B1 |
814 |
783 |
28.71 |
|
|
|
19 |
B1 |
727 |
699 |
62.49 |
|
|
|
20 |
B1 |
636 |
611 |
28.66 |
|
|
|
21 |
B1 |
411 |
395 |
0.04 |
|
|
|
22 |
B1 |
153 |
147 |
0.71 |
|
|
|
23 |
B2 |
3232 |
3106 |
5.63 |
|
|
|
24 |
B2 |
3215 |
3090 |
2.36 |
|
|
|
25 |
B2 |
1614 |
1552 |
2.16 |
|
|
|
26 |
B2 |
1499 |
1441 |
10.18 |
|
|
|
27 |
B2 |
1391 |
1337 |
0.65 |
|
|
|
28 |
B2 |
1329 |
1278 |
1.93 |
|
|
|
29 |
B2 |
1234 |
1187 |
0.08 |
|
|
|
30 |
B2 |
1120 |
1076 |
4.08 |
|
|
|
31 |
B2 |
661 |
635 |
0.10 |
|
|
|
32 |
B2 |
607 |
583 |
0.01 |
|
|
|
33 |
B2 |
184 |
177 |
2.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22094.8 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 21237.5 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.492 |
|
|
|
2 |
C |
0.320 |
|
|
|
3 |
C |
-0.027 |
|
|
|
4 |
C |
-0.176 |
|
|
|
5 |
C |
-0.176 |
|
|
|
6 |
C |
-0.210 |
|
|
|
7 |
C |
-0.210 |
|
|
|
8 |
C |
-0.207 |
|
|
|
9 |
H |
0.241 |
|
|
|
10 |
H |
0.241 |
|
|
|
11 |
H |
0.233 |
|
|
|
12 |
H |
0.233 |
|
|
|
13 |
H |
0.232 |
|
|
|
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 |
-4.293 |
4.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.426 |
0.000 |
0.000 |
y |
0.000 |
-38.293 |
0.000 |
z |
0.000 |
0.000 |
-54.002 |
|
Traceless |
| x | y | z |
x |
-3.279 |
0.000 |
0.000 |
y |
0.000 |
13.421 |
0.000 |
z |
0.000 |
0.000 |
-10.142 |
|
Polar |
3z2-r2 | -20.285 |
x2-y2 | -11.133 |
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 |
2.967 |
0.000 |
0.000 |
y |
0.000 |
10.392 |
0.000 |
z |
0.000 |
0.000 |
15.437 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |