Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ
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' |
3172 |
3040 |
30.86 |
|
|
|
2 |
A' |
3151 |
3019 |
8.09 |
|
|
|
3 |
A' |
3103 |
2974 |
3.29 |
|
|
|
4 |
A' |
3100 |
2971 |
1.88 |
|
|
|
5 |
A' |
3092 |
2963 |
26.09 |
|
|
|
6 |
A' |
2381 |
2282 |
16.79 |
|
|
|
7 |
A' |
1493 |
1431 |
0.91 |
|
|
|
8 |
A' |
1461 |
1400 |
4.14 |
|
|
|
9 |
A' |
1356 |
1299 |
1.66 |
|
|
|
10 |
A' |
1277 |
1224 |
0.52 |
|
|
|
11 |
A' |
1236 |
1184 |
0.15 |
|
|
|
12 |
A' |
1123 |
1076 |
1.72 |
|
|
|
13 |
A' |
1100 |
1054 |
0.19 |
|
|
|
14 |
A' |
982 |
941 |
0.56 |
|
|
|
15 |
A' |
906 |
869 |
1.40 |
|
|
|
16 |
A' |
757 |
725 |
1.96 |
|
|
|
17 |
A' |
590 |
566 |
1.31 |
|
|
|
18 |
A' |
535 |
513 |
0.65 |
|
|
|
19 |
A' |
264 |
253 |
1.43 |
|
|
|
20 |
A' |
124 |
119 |
2.58 |
|
|
|
21 |
A" |
3165 |
3033 |
11.59 |
|
|
|
22 |
A" |
3099 |
2970 |
39.65 |
|
|
|
23 |
A" |
1455 |
1394 |
2.95 |
|
|
|
24 |
A" |
1279 |
1225 |
1.47 |
|
|
|
25 |
A" |
1252 |
1200 |
0.38 |
|
|
|
26 |
A" |
1238 |
1187 |
0.22 |
|
|
|
27 |
A" |
1207 |
1157 |
0.17 |
|
|
|
28 |
A" |
1051 |
1007 |
0.00 |
|
|
|
29 |
A" |
968 |
928 |
0.02 |
|
|
|
30 |
A" |
956 |
916 |
2.28 |
|
|
|
31 |
A" |
786 |
754 |
0.84 |
|
|
|
32 |
A" |
547 |
524 |
0.02 |
|
|
|
33 |
A" |
182 |
174 |
4.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24194.5 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 23185.6 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 mPW1PW91/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.147 |
|
|
|
2 |
C |
-0.005 |
|
|
|
3 |
C |
-0.145 |
|
|
|
4 |
C |
-0.081 |
|
|
|
5 |
C |
0.005 |
|
|
|
6 |
C |
0.005 |
|
|
|
7 |
H |
0.066 |
|
|
|
8 |
H |
0.048 |
|
|
|
9 |
H |
0.043 |
|
|
|
10 |
H |
0.056 |
|
|
|
11 |
H |
0.050 |
|
|
|
12 |
H |
0.056 |
|
|
|
13 |
H |
0.050 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.828 |
-2.947 |
0.000 |
4.085 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.121 |
-6.272 |
0.000 |
y |
-6.272 |
-42.118 |
0.000 |
z |
0.000 |
0.000 |
-35.277 |
|
Traceless |
| x | y | z |
x |
-0.423 |
-6.272 |
0.000 |
y |
-6.272 |
-4.920 |
0.000 |
z |
0.000 |
0.000 |
5.343 |
|
Polar |
3z2-r2 | 10.686 |
x2-y2 | 2.998 |
xy | -6.272 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.043 |
1.733 |
0.000 |
y |
1.733 |
8.849 |
0.000 |
z |
0.000 |
0.000 |
7.168 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |