Vibrational Frequencies calculated at B1B95/cc-pVTZ
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' |
3521 |
3370 |
0.64 |
|
|
|
2 |
A' |
3138 |
3004 |
54.54 |
|
|
|
3 |
A' |
3122 |
2988 |
46.62 |
|
|
|
4 |
A' |
3053 |
2922 |
5.71 |
|
|
|
5 |
A' |
2959 |
2832 |
71.13 |
|
|
|
6 |
A' |
1654 |
1583 |
32.12 |
|
|
|
7 |
A' |
1506 |
1442 |
6.32 |
|
|
|
8 |
A' |
1492 |
1428 |
6.12 |
|
|
|
9 |
A' |
1411 |
1350 |
16.51 |
|
|
|
10 |
A' |
1374 |
1315 |
16.97 |
|
|
|
11 |
A' |
1207 |
1155 |
6.72 |
|
|
|
12 |
A' |
1164 |
1114 |
17.03 |
|
|
|
13 |
A' |
1003 |
960 |
3.20 |
|
|
|
14 |
A' |
851 |
815 |
109.42 |
|
|
|
15 |
A' |
832 |
796 |
14.87 |
|
|
|
16 |
A' |
463 |
443 |
10.22 |
|
|
|
17 |
A' |
348 |
333 |
0.08 |
|
|
|
18 |
A' |
256 |
245 |
0.23 |
|
|
|
19 |
A" |
3604 |
3450 |
0.01 |
|
|
|
20 |
A" |
3134 |
2999 |
0.03 |
|
|
|
21 |
A" |
3120 |
2986 |
20.28 |
|
|
|
22 |
A" |
3049 |
2919 |
42.13 |
|
|
|
23 |
A" |
1488 |
1424 |
0.08 |
|
|
|
24 |
A" |
1483 |
1419 |
0.42 |
|
|
|
25 |
A" |
1417 |
1356 |
17.05 |
|
|
|
26 |
A" |
1383 |
1324 |
0.71 |
|
|
|
27 |
A" |
1268 |
1213 |
0.06 |
|
|
|
28 |
A" |
1046 |
1001 |
0.88 |
|
|
|
29 |
A" |
963 |
922 |
0.38 |
|
|
|
30 |
A" |
926 |
886 |
0.30 |
|
|
|
31 |
A" |
398 |
381 |
8.16 |
|
|
|
32 |
A" |
273 |
261 |
27.91 |
|
|
|
33 |
A" |
211 |
202 |
5.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26557.9 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 25418.5 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 B1B95/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.003 |
|
|
|
2 |
N |
-0.345 |
|
|
|
3 |
H |
0.095 |
|
|
|
4 |
C |
-0.346 |
|
|
|
5 |
C |
-0.346 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.139 |
|
|
|
8 |
H |
0.120 |
|
|
|
9 |
H |
0.120 |
|
|
|
10 |
H |
0.107 |
|
|
|
11 |
H |
0.107 |
|
|
|
12 |
H |
0.107 |
|
|
|
13 |
H |
0.107 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.901 |
0.847 |
0.000 |
1.237 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.731 |
-0.584 |
0.000 |
y |
-0.584 |
-24.938 |
0.000 |
z |
0.000 |
0.000 |
-26.500 |
|
Traceless |
| x | y | z |
x |
-4.012 |
-0.584 |
0.000 |
y |
-0.584 |
3.177 |
0.000 |
z |
0.000 |
0.000 |
0.835 |
|
Polar |
3z2-r2 | 1.670 |
x2-y2 | -4.793 |
xy | -0.584 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.512 |
-0.445 |
0.000 |
y |
-0.445 |
6.923 |
0.000 |
z |
0.000 |
0.000 |
7.358 |
<r2> (average value of r
2) Å
2
<r2> |
92.297 |
(<r2>)1/2 |
9.607 |