Vibrational Frequencies calculated at B97D3/6-311+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' |
3748 |
3699 |
46.25 |
|
|
|
2 |
A' |
3144 |
3103 |
6.96 |
|
|
|
3 |
A' |
3109 |
3068 |
19.23 |
|
|
|
4 |
A' |
3090 |
3050 |
23.15 |
|
|
|
5 |
A' |
3084 |
3044 |
22.90 |
|
|
|
6 |
A' |
1596 |
1575 |
67.11 |
|
|
|
7 |
A' |
1580 |
1560 |
151.36 |
|
|
|
8 |
A' |
1490 |
1471 |
28.23 |
|
|
|
9 |
A' |
1426 |
1407 |
20.01 |
|
|
|
10 |
A' |
1354 |
1336 |
19.38 |
|
|
|
11 |
A' |
1302 |
1285 |
12.97 |
|
|
|
12 |
A' |
1273 |
1256 |
65.59 |
|
|
|
13 |
A' |
1215 |
1199 |
19.93 |
|
|
|
14 |
A' |
1168 |
1153 |
124.69 |
|
|
|
15 |
A' |
1079 |
1065 |
5.27 |
|
|
|
16 |
A' |
1055 |
1041 |
0.05 |
|
|
|
17 |
A' |
984 |
971 |
14.03 |
|
|
|
18 |
A' |
831 |
820 |
45.74 |
|
|
|
19 |
A' |
667 |
658 |
0.04 |
|
|
|
20 |
A' |
520 |
513 |
0.10 |
|
|
|
21 |
A' |
401 |
396 |
9.88 |
|
|
|
22 |
A" |
966 |
953 |
0.06 |
|
|
|
23 |
A" |
939 |
926 |
0.02 |
|
|
|
24 |
A" |
825 |
815 |
9.79 |
|
|
|
25 |
A" |
799 |
789 |
35.53 |
|
|
|
26 |
A" |
727 |
718 |
0.14 |
|
|
|
27 |
A" |
523 |
516 |
19.65 |
|
|
|
28 |
A" |
405 |
400 |
90.04 |
|
|
|
29 |
A" |
376 |
371 |
6.36 |
|
|
|
30 |
A" |
216 |
213 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19944.3 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19685.0 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-1.001 |
|
|
|
2 |
C |
0.077 |
|
|
|
3 |
C |
0.159 |
|
|
|
4 |
C |
0.541 |
|
|
|
5 |
C |
0.159 |
|
|
|
6 |
C |
0.074 |
|
|
|
7 |
O |
-0.657 |
|
|
|
8 |
H |
0.107 |
|
|
|
9 |
H |
0.085 |
|
|
|
10 |
H |
0.104 |
|
|
|
11 |
H |
0.107 |
|
|
|
12 |
H |
0.246 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.288 |
2.380 |
0.000 |
2.706 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.528 |
-4.043 |
0.000 |
y |
-4.043 |
-44.124 |
0.000 |
z |
0.000 |
0.000 |
-43.086 |
|
Traceless |
| x | y | z |
x |
10.078 |
-4.043 |
0.000 |
y |
-4.043 |
-5.817 |
0.000 |
z |
0.000 |
0.000 |
-4.261 |
|
Polar |
3z2-r2 | -8.521 |
x2-y2 | 10.597 |
xy | -4.043 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.158 |
-0.243 |
0.000 |
y |
-0.243 |
13.124 |
0.000 |
z |
0.000 |
0.000 |
6.444 |
<r2> (average value of r
2) Å
2
<r2> |
179.934 |
(<r2>)1/2 |
13.414 |