Vibrational Frequencies calculated at PBE1PBE/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' |
3639 |
3458 |
61.18 |
|
|
|
2 |
A' |
3273 |
3110 |
3.65 |
|
|
|
3 |
A' |
3262 |
3099 |
2.41 |
|
|
|
4 |
A' |
3247 |
3085 |
2.64 |
|
|
|
5 |
A' |
3217 |
3057 |
11.57 |
|
|
|
6 |
A' |
1831 |
1740 |
550.54 |
|
|
|
7 |
A' |
1706 |
1621 |
42.48 |
|
|
|
8 |
A' |
1625 |
1545 |
63.28 |
|
|
|
9 |
A' |
1523 |
1447 |
2.74 |
|
|
|
10 |
A' |
1478 |
1404 |
4.15 |
|
|
|
11 |
A' |
1402 |
1332 |
1.11 |
|
|
|
12 |
A' |
1275 |
1212 |
15.38 |
|
|
|
13 |
A' |
1238 |
1177 |
11.17 |
|
|
|
14 |
A' |
1178 |
1119 |
11.42 |
|
|
|
15 |
A' |
1128 |
1072 |
18.79 |
|
|
|
16 |
A' |
1042 |
990 |
3.62 |
|
|
|
17 |
A' |
1004 |
954 |
11.62 |
|
|
|
18 |
A' |
841 |
799 |
5.23 |
|
|
|
19 |
A' |
620 |
589 |
0.29 |
|
|
|
20 |
A' |
549 |
522 |
6.26 |
|
|
|
21 |
A' |
456 |
433 |
7.34 |
|
|
|
22 |
A" |
1012 |
962 |
0.01 |
|
|
|
23 |
A" |
943 |
896 |
0.05 |
|
|
|
24 |
A" |
861 |
818 |
21.99 |
|
|
|
25 |
A" |
776 |
737 |
93.60 |
|
|
|
26 |
A" |
743 |
706 |
0.44 |
|
|
|
27 |
A" |
710 |
675 |
35.75 |
|
|
|
28 |
A" |
490 |
466 |
41.92 |
|
|
|
29 |
A" |
392 |
372 |
1.84 |
|
|
|
30 |
A" |
178 |
169 |
2.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20817.3 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19782.7 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.676 |
|
|
|
2 |
C |
0.624 |
|
|
|
3 |
C |
-0.272 |
|
|
|
4 |
C |
-0.117 |
|
|
|
5 |
C |
-0.250 |
|
|
|
6 |
C |
0.096 |
|
|
|
7 |
O |
-0.540 |
|
|
|
8 |
H |
0.193 |
|
|
|
9 |
H |
0.186 |
|
|
|
10 |
H |
0.184 |
|
|
|
11 |
H |
0.203 |
|
|
|
12 |
H |
0.369 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.276 |
-3.996 |
0.000 |
4.195 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.407 |
0.118 |
0.000 |
y |
0.118 |
-45.640 |
0.000 |
z |
0.000 |
0.000 |
-42.165 |
|
Traceless |
| x | y | z |
x |
13.495 |
0.118 |
0.000 |
y |
0.118 |
-9.353 |
0.000 |
z |
0.000 |
0.000 |
-4.142 |
|
Polar |
3z2-r2 | -8.284 |
x2-y2 | 15.232 |
xy | 0.118 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.733 |
0.020 |
0.000 |
y |
0.020 |
11.819 |
0.000 |
z |
0.000 |
0.000 |
3.347 |
<r2> (average value of r
2) Å
2
<r2> |
175.808 |
(<r2>)1/2 |
13.259 |