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 |
3592 |
3542 |
25.43 |
|
|
|
2 |
A |
3218 |
3173 |
6.12 |
|
|
|
3 |
A |
3186 |
3142 |
7.46 |
|
|
|
4 |
A |
3091 |
3048 |
5.65 |
|
|
|
5 |
A |
3019 |
2977 |
22.79 |
|
|
|
6 |
A |
2973 |
2931 |
41.59 |
|
|
|
7 |
A |
1549 |
1527 |
34.57 |
|
|
|
8 |
A |
1482 |
1461 |
1.66 |
|
|
|
9 |
A |
1460 |
1440 |
3.41 |
|
|
|
10 |
A |
1456 |
1436 |
6.12 |
|
|
|
11 |
A |
1397 |
1377 |
33.32 |
|
|
|
12 |
A |
1383 |
1364 |
1.30 |
|
|
|
13 |
A |
1348 |
1329 |
1.25 |
|
|
|
14 |
A |
1246 |
1229 |
15.38 |
|
|
|
15 |
A |
1153 |
1136 |
4.40 |
|
|
|
16 |
A |
1110 |
1094 |
2.19 |
|
|
|
17 |
A |
1072 |
1057 |
21.41 |
|
|
|
18 |
A |
1039 |
1024 |
0.69 |
|
|
|
19 |
A |
984 |
970 |
10.66 |
|
|
|
20 |
A |
944 |
930 |
2.26 |
|
|
|
21 |
A |
918 |
905 |
3.26 |
|
|
|
22 |
A |
827 |
815 |
10.17 |
|
|
|
23 |
A |
699 |
689 |
36.79 |
|
|
|
24 |
A |
672 |
663 |
0.90 |
|
|
|
25 |
A |
672 |
662 |
11.20 |
|
|
|
26 |
A |
629 |
620 |
10.32 |
|
|
|
27 |
A |
499 |
492 |
59.59 |
|
|
|
28 |
A |
340 |
335 |
4.77 |
|
|
|
29 |
A |
240 |
237 |
5.50 |
|
|
|
30 |
A |
61 |
60 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21128.4 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 20832.6 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.261 |
|
|
|
2 |
H |
0.087 |
|
|
|
3 |
H |
0.107 |
|
|
|
4 |
H |
0.087 |
|
|
|
5 |
N |
-0.026 |
|
|
|
6 |
H |
0.138 |
|
|
|
7 |
C |
0.090 |
|
|
|
8 |
N |
-0.200 |
|
|
|
9 |
C |
-0.077 |
|
|
|
10 |
H |
0.097 |
|
|
|
11 |
C |
-0.142 |
|
|
|
12 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.578 |
3.445 |
-0.000 |
3.493 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.071 |
0.566 |
-0.000 |
y |
0.566 |
-34.189 |
-0.001 |
z |
-0.000 |
-0.001 |
-37.694 |
|
Traceless |
| x | y | z |
x |
4.871 |
0.566 |
-0.000 |
y |
0.566 |
0.193 |
-0.001 |
z |
-0.000 |
-0.001 |
-5.064 |
|
Polar |
3z2-r2 | -10.127 |
x2-y2 | 3.118 |
xy | 0.566 |
xz | -0.000 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.388 |
0.019 |
0.000 |
y |
0.019 |
9.090 |
-0.000 |
z |
0.000 |
-0.000 |
5.562 |
<r2> (average value of r
2) Å
2
<r2> |
139.690 |
(<r2>)1/2 |
11.819 |