Vibrational Frequencies calculated at B97D3/aug-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 |
A1 |
3602 |
3546 |
80.27 |
|
|
|
2 |
A1 |
3162 |
3113 |
0.64 |
|
|
|
3 |
A1 |
3141 |
3093 |
8.84 |
|
|
|
4 |
A1 |
1654 |
1629 |
417.29 |
|
|
|
5 |
A1 |
1611 |
1587 |
85.27 |
|
|
|
6 |
A1 |
1402 |
1381 |
0.76 |
|
|
|
7 |
A1 |
1178 |
1160 |
14.11 |
|
|
|
8 |
A1 |
1001 |
986 |
0.35 |
|
|
|
9 |
A1 |
981 |
966 |
48.52 |
|
|
|
10 |
A1 |
797 |
784 |
4.14 |
|
|
|
11 |
A1 |
513 |
505 |
7.95 |
|
|
|
12 |
A2 |
941 |
926 |
0.00 |
|
|
|
13 |
A2 |
782 |
770 |
0.00 |
|
|
|
14 |
A2 |
410 |
404 |
0.00 |
|
|
|
15 |
B1 |
936 |
922 |
0.22 |
|
|
|
16 |
B1 |
836 |
823 |
57.47 |
|
|
|
17 |
B1 |
706 |
695 |
21.75 |
|
|
|
18 |
B1 |
529 |
521 |
34.44 |
|
|
|
19 |
B1 |
422 |
416 |
47.52 |
|
|
|
20 |
B1 |
148 |
146 |
0.51 |
|
|
|
21 |
B2 |
3160 |
3112 |
11.97 |
|
|
|
22 |
B2 |
3140 |
3092 |
3.87 |
|
|
|
23 |
B2 |
1583 |
1559 |
5.53 |
|
|
|
24 |
B2 |
1490 |
1467 |
72.26 |
|
|
|
25 |
B2 |
1380 |
1359 |
0.01 |
|
|
|
26 |
B2 |
1234 |
1216 |
6.88 |
|
|
|
27 |
B2 |
1221 |
1202 |
2.76 |
|
|
|
28 |
B2 |
1051 |
1035 |
2.85 |
|
|
|
29 |
B2 |
612 |
603 |
1.56 |
|
|
|
30 |
B2 |
447 |
440 |
3.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20034.6 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19728.0 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.106 |
|
|
|
2 |
C |
-0.341 |
|
|
|
3 |
C |
-0.203 |
|
|
|
4 |
C |
0.588 |
|
|
|
5 |
C |
-0.203 |
|
|
|
6 |
C |
-0.341 |
|
|
|
7 |
O |
-0.888 |
|
|
|
8 |
H |
0.468 |
|
|
|
9 |
H |
0.195 |
|
|
|
10 |
H |
0.195 |
|
|
|
11 |
H |
0.468 |
|
|
|
12 |
H |
-0.044 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-6.843 |
6.843 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.940 |
0.000 |
0.000 |
y |
0.000 |
-34.820 |
0.000 |
z |
0.000 |
0.000 |
-42.767 |
|
Traceless |
| x | y | z |
x |
-4.146 |
0.000 |
0.000 |
y |
0.000 |
8.034 |
0.000 |
z |
0.000 |
0.000 |
-3.888 |
|
Polar |
3z2-r2 | -7.775 |
x2-y2 | -8.120 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.534 |
0.000 |
0.000 |
y |
0.000 |
11.587 |
0.000 |
z |
0.000 |
0.000 |
14.512 |
<r2> (average value of r
2) Å
2
<r2> |
179.581 |
(<r2>)1/2 |
13.401 |