Vibrational Frequencies calculated at B3PW91/6-31G**
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' |
3165 |
3033 |
36.33 |
|
|
|
2 |
A' |
3143 |
3012 |
9.13 |
|
|
|
3 |
A' |
3098 |
2969 |
2.14 |
|
|
|
4 |
A' |
3090 |
2962 |
3.99 |
|
|
|
5 |
A' |
3087 |
2958 |
26.81 |
|
|
|
6 |
A' |
2366 |
2268 |
16.50 |
|
|
|
7 |
A' |
1520 |
1457 |
0.85 |
|
|
|
8 |
A' |
1494 |
1432 |
3.99 |
|
|
|
9 |
A' |
1363 |
1306 |
1.81 |
|
|
|
10 |
A' |
1286 |
1232 |
0.75 |
|
|
|
11 |
A' |
1244 |
1192 |
0.24 |
|
|
|
12 |
A' |
1129 |
1082 |
2.39 |
|
|
|
13 |
A' |
1088 |
1043 |
0.02 |
|
|
|
14 |
A' |
974 |
934 |
0.81 |
|
|
|
15 |
A' |
905 |
868 |
1.84 |
|
|
|
16 |
A' |
759 |
727 |
1.58 |
|
|
|
17 |
A' |
588 |
563 |
1.40 |
|
|
|
18 |
A' |
533 |
511 |
0.71 |
|
|
|
19 |
A' |
266 |
255 |
1.70 |
|
|
|
20 |
A' |
127 |
122 |
2.90 |
|
|
|
21 |
A" |
3158 |
3026 |
12.38 |
|
|
|
22 |
A" |
3094 |
2965 |
43.30 |
|
|
|
23 |
A" |
1487 |
1425 |
1.99 |
|
|
|
24 |
A" |
1286 |
1232 |
2.21 |
|
|
|
25 |
A" |
1262 |
1209 |
0.32 |
|
|
|
26 |
A" |
1245 |
1194 |
0.28 |
|
|
|
27 |
A" |
1215 |
1165 |
0.40 |
|
|
|
28 |
A" |
1044 |
1001 |
0.03 |
|
|
|
29 |
A" |
963 |
923 |
0.04 |
|
|
|
30 |
A" |
954 |
915 |
2.40 |
|
|
|
31 |
A" |
794 |
761 |
1.44 |
|
|
|
32 |
A" |
544 |
521 |
0.00 |
|
|
|
33 |
A" |
180 |
173 |
4.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24224.4 cm
-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 23216.7 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 B3PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.490 |
|
|
|
2 |
C |
0.355 |
|
|
|
3 |
C |
-0.193 |
|
|
|
4 |
C |
-0.261 |
|
|
|
5 |
C |
-0.233 |
|
|
|
6 |
C |
-0.233 |
|
|
|
7 |
H |
0.178 |
|
|
|
8 |
H |
0.140 |
|
|
|
9 |
H |
0.139 |
|
|
|
10 |
H |
0.155 |
|
|
|
11 |
H |
0.144 |
|
|
|
12 |
H |
0.155 |
|
|
|
13 |
H |
0.144 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.909 |
-3.053 |
0.000 |
4.217 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.035 |
-6.523 |
0.000 |
y |
-6.523 |
-42.054 |
0.000 |
z |
0.000 |
0.000 |
-34.819 |
|
Traceless |
| x | y | z |
x |
-0.598 |
-6.523 |
0.000 |
y |
-6.523 |
-5.127 |
0.000 |
z |
0.000 |
0.000 |
5.725 |
|
Polar |
3z2-r2 | 11.450 |
x2-y2 | 3.019 |
xy | -6.523 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.930 |
1.806 |
0.000 |
y |
1.806 |
8.653 |
0.000 |
z |
0.000 |
0.000 |
6.848 |
<r2> (average value of r
2) Å
2
<r2> |
167.594 |
(<r2>)1/2 |
12.946 |