Vibrational Frequencies calculated at B97D3/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' |
3137 |
3093 |
9.57 |
|
|
|
2 |
A' |
3088 |
3045 |
17.41 |
|
|
|
3 |
A' |
3051 |
3008 |
32.11 |
|
|
|
4 |
A' |
2942 |
2901 |
8.49 |
|
|
|
5 |
A' |
1678 |
1654 |
218.80 |
|
|
|
6 |
A' |
1640 |
1617 |
12.43 |
|
|
|
7 |
A' |
1618 |
1595 |
14.57 |
|
|
|
8 |
A' |
1388 |
1369 |
7.95 |
|
|
|
9 |
A' |
1383 |
1364 |
22.29 |
|
|
|
10 |
A' |
1333 |
1315 |
2.20 |
|
|
|
11 |
A' |
1313 |
1295 |
4.15 |
|
|
|
12 |
A' |
1247 |
1230 |
10.20 |
|
|
|
13 |
A' |
1140 |
1124 |
3.13 |
|
|
|
14 |
A' |
994 |
980 |
6.73 |
|
|
|
15 |
A' |
951 |
938 |
19.39 |
|
|
|
16 |
A' |
864 |
852 |
7.94 |
|
|
|
17 |
A' |
748 |
738 |
6.53 |
|
|
|
18 |
A' |
561 |
553 |
6.49 |
|
|
|
19 |
A' |
512 |
505 |
7.90 |
|
|
|
20 |
A' |
434 |
428 |
16.89 |
|
|
|
21 |
A" |
2950 |
2908 |
3.86 |
|
|
|
22 |
A" |
1212 |
1196 |
0.15 |
|
|
|
23 |
A" |
1003 |
989 |
1.00 |
|
|
|
24 |
A" |
965 |
952 |
17.92 |
|
|
|
25 |
A" |
912 |
899 |
0.10 |
|
|
|
26 |
A" |
791 |
780 |
18.50 |
|
|
|
27 |
A" |
567 |
559 |
10.84 |
|
|
|
28 |
A" |
357 |
352 |
9.63 |
|
|
|
29 |
A" |
308 |
304 |
9.53 |
|
|
|
30 |
A" |
102 |
100 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19594.8 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19320.5 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.150 |
|
|
|
2 |
C |
-0.070 |
|
|
|
3 |
C |
0.189 |
|
|
|
4 |
C |
-0.132 |
|
|
|
5 |
C |
-0.101 |
|
|
|
6 |
C |
-0.003 |
|
|
|
7 |
O |
-0.280 |
|
|
|
8 |
H |
0.116 |
|
|
|
9 |
H |
0.116 |
|
|
|
10 |
H |
0.117 |
|
|
|
11 |
H |
0.099 |
|
|
|
12 |
H |
0.099 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.869 |
-3.212 |
0.000 |
3.716 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.234 |
-3.365 |
0.000 |
y |
-3.365 |
-44.836 |
0.000 |
z |
0.000 |
0.000 |
-40.029 |
|
Traceless |
| x | y | z |
x |
3.198 |
-3.365 |
0.000 |
y |
-3.365 |
-5.205 |
0.000 |
z |
0.000 |
0.000 |
2.007 |
|
Polar |
3z2-r2 | 4.013 |
x2-y2 | 5.602 |
xy | -3.365 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.766 |
-0.708 |
0.000 |
y |
-0.708 |
13.813 |
0.000 |
z |
0.000 |
0.000 |
5.540 |
<r2> (average value of r
2) Å
2
<r2> |
180.431 |
(<r2>)1/2 |
13.432 |