Vibrational Frequencies calculated at B3LYPultrafine/aug-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 |
3647 |
3529 |
44.85 |
|
|
|
2 |
A |
3270 |
3163 |
1.99 |
|
|
|
3 |
A |
3241 |
3136 |
4.13 |
|
|
|
4 |
A |
3133 |
3032 |
3.38 |
|
|
|
5 |
A |
3066 |
2966 |
16.68 |
|
|
|
6 |
A |
3024 |
2925 |
31.40 |
|
|
|
7 |
A |
1592 |
1540 |
35.11 |
|
|
|
8 |
A |
1516 |
1466 |
4.77 |
|
|
|
9 |
A |
1493 |
1444 |
6.15 |
|
|
|
10 |
A |
1487 |
1438 |
6.88 |
|
|
|
11 |
A |
1435 |
1389 |
40.54 |
|
|
|
12 |
A |
1418 |
1372 |
0.51 |
|
|
|
13 |
A |
1382 |
1337 |
1.66 |
|
|
|
14 |
A |
1273 |
1231 |
15.12 |
|
|
|
15 |
A |
1174 |
1135 |
6.17 |
|
|
|
16 |
A |
1137 |
1100 |
1.71 |
|
|
|
17 |
A |
1096 |
1060 |
24.86 |
|
|
|
18 |
A |
1068 |
1033 |
0.77 |
|
|
|
19 |
A |
1009 |
976 |
9.88 |
|
|
|
20 |
A |
968 |
937 |
2.72 |
|
|
|
21 |
A |
930 |
900 |
2.28 |
|
|
|
22 |
A |
878 |
850 |
7.51 |
|
|
|
23 |
A |
740 |
716 |
53.40 |
|
|
|
24 |
A |
695 |
672 |
5.42 |
|
|
|
25 |
A |
678 |
656 |
0.70 |
|
|
|
26 |
A |
645 |
624 |
9.47 |
|
|
|
27 |
A |
536 |
519 |
68.78 |
|
|
|
28 |
A |
351 |
340 |
5.36 |
|
|
|
29 |
A |
255 |
247 |
6.29 |
|
|
|
30 |
A |
71 |
69 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21602.6 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 20900.6 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.478 |
|
|
|
2 |
H |
0.195 |
|
|
|
3 |
H |
0.208 |
|
|
|
4 |
H |
0.195 |
|
|
|
5 |
N |
0.053 |
|
|
|
6 |
H |
0.009 |
|
|
|
7 |
C |
0.083 |
|
|
|
8 |
N |
-0.419 |
|
|
|
9 |
C |
-0.267 |
|
|
|
10 |
H |
0.464 |
|
|
|
11 |
C |
-0.522 |
|
|
|
12 |
H |
0.478 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.601 |
3.538 |
-0.001 |
3.588 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.344 |
0.629 |
-0.001 |
y |
0.629 |
-34.994 |
-0.003 |
z |
-0.001 |
-0.003 |
-38.300 |
|
Traceless |
| x | y | z |
x |
5.303 |
0.629 |
-0.001 |
y |
0.629 |
-0.172 |
-0.003 |
z |
-0.001 |
-0.003 |
-5.131 |
|
Polar |
3z2-r2 | -10.262 |
x2-y2 | 3.650 |
xy | 0.629 |
xz | -0.001 |
yz | -0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.698 |
-0.030 |
0.000 |
y |
-0.030 |
9.666 |
-0.000 |
z |
0.000 |
-0.000 |
6.521 |
<r2> (average value of r
2) Å
2
<r2> |
139.161 |
(<r2>)1/2 |
11.797 |