Vibrational Frequencies calculated at B3LYP/6-311+G(3df,2p)
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' |
3278 |
3169 |
0.08 |
119.40 |
0.11 |
0.19 |
2 |
A' |
3254 |
3146 |
0.17 |
56.72 |
0.63 |
0.77 |
3 |
A' |
3231 |
3125 |
0.71 |
87.48 |
0.36 |
0.53 |
4 |
A' |
1598 |
1545 |
10.93 |
3.08 |
0.02 |
0.04 |
5 |
A' |
1461 |
1413 |
30.98 |
39.75 |
0.19 |
0.32 |
6 |
A' |
1404 |
1358 |
6.93 |
3.17 |
0.10 |
0.17 |
7 |
A' |
1253 |
1212 |
5.69 |
16.09 |
0.09 |
0.16 |
8 |
A' |
1154 |
1116 |
21.71 |
4.69 |
0.26 |
0.42 |
9 |
A' |
1122 |
1085 |
10.53 |
12.47 |
0.08 |
0.15 |
10 |
A' |
1045 |
1010 |
6.31 |
2.23 |
0.52 |
0.69 |
11 |
A' |
937 |
906 |
11.10 |
2.75 |
0.70 |
0.82 |
12 |
A' |
921 |
891 |
1.33 |
0.66 |
0.57 |
0.73 |
13 |
A' |
878 |
849 |
24.01 |
5.88 |
0.15 |
0.26 |
14 |
A" |
923 |
893 |
5.34 |
0.28 |
0.75 |
0.86 |
15 |
A" |
885 |
856 |
0.15 |
0.75 |
0.75 |
0.86 |
16 |
A" |
784 |
758 |
61.95 |
0.19 |
0.75 |
0.86 |
17 |
A" |
650 |
628 |
2.46 |
0.15 |
0.75 |
0.86 |
18 |
A" |
610 |
590 |
12.72 |
0.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12693.5 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 12274.6 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 B3LYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.125 |
|
|
|
2 |
C |
0.279 |
|
|
|
3 |
C |
0.243 |
|
|
|
4 |
N |
-0.506 |
|
|
|
5 |
O |
-0.433 |
|
|
|
6 |
H |
0.170 |
|
|
|
7 |
H |
0.185 |
|
|
|
8 |
H |
0.189 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.632 |
1.517 |
0.000 |
3.038 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.895 |
-2.707 |
0.000 |
y |
-2.707 |
-25.428 |
0.000 |
z |
0.000 |
0.000 |
-30.375 |
|
Traceless |
| x | y | z |
x |
-0.993 |
-2.707 |
0.000 |
y |
-2.707 |
4.207 |
0.000 |
z |
0.000 |
0.000 |
-3.214 |
|
Polar |
3z2-r2 | -6.429 |
x2-y2 | -3.467 |
xy | -2.707 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.073 |
-0.088 |
0.000 |
y |
-0.088 |
7.720 |
0.000 |
z |
0.000 |
0.000 |
4.485 |
<r2> (average value of r
2) Å
2
<r2> |
76.825 |
(<r2>)1/2 |
8.765 |