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 |
A' |
3135 |
3087 |
33.21 |
|
|
|
2 |
A' |
3111 |
3063 |
3.31 |
|
|
|
3 |
A' |
3070 |
3023 |
18.04 |
|
|
|
4 |
A' |
2963 |
2918 |
2.21 |
|
|
|
5 |
A' |
1683 |
1657 |
214.88 |
|
|
|
6 |
A' |
1626 |
1601 |
15.51 |
|
|
|
7 |
A' |
1533 |
1510 |
9.62 |
|
|
|
8 |
A' |
1390 |
1369 |
0.22 |
|
|
|
9 |
A' |
1361 |
1341 |
28.66 |
|
|
|
10 |
A' |
1332 |
1312 |
0.07 |
|
|
|
11 |
A' |
1291 |
1271 |
5.63 |
|
|
|
12 |
A' |
1208 |
1190 |
5.22 |
|
|
|
13 |
A' |
1184 |
1166 |
6.20 |
|
|
|
14 |
A' |
1010 |
994 |
10.13 |
|
|
|
15 |
A' |
948 |
933 |
8.52 |
|
|
|
16 |
A' |
912 |
898 |
3.78 |
|
|
|
17 |
A' |
725 |
714 |
14.85 |
|
|
|
18 |
A' |
577 |
568 |
4.48 |
|
|
|
19 |
A' |
494 |
487 |
16.37 |
|
|
|
20 |
A' |
436 |
430 |
11.55 |
|
|
|
21 |
A" |
2983 |
2937 |
0.55 |
|
|
|
22 |
A" |
1156 |
1138 |
3.59 |
|
|
|
23 |
A" |
964 |
949 |
2.31 |
|
|
|
24 |
A" |
950 |
936 |
0.04 |
|
|
|
25 |
A" |
841 |
829 |
0.57 |
|
|
|
26 |
A" |
737 |
726 |
25.25 |
|
|
|
27 |
A" |
532 |
524 |
8.60 |
|
|
|
28 |
A" |
405 |
398 |
14.43 |
|
|
|
29 |
A" |
261 |
257 |
1.84 |
|
|
|
30 |
A" |
15i |
14i |
7.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19401.2 cm
-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19104.3 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 |
-0.398 |
|
|
|
2 |
C |
-0.401 |
|
|
|
3 |
C |
0.852 |
|
|
|
4 |
C |
-0.011 |
|
|
|
5 |
C |
-0.307 |
|
|
|
6 |
C |
-0.234 |
|
|
|
7 |
O |
-0.862 |
|
|
|
8 |
H |
0.453 |
|
|
|
9 |
H |
0.158 |
|
|
|
10 |
H |
0.081 |
|
|
|
11 |
H |
0.511 |
|
|
|
12 |
H |
0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.216 |
-2.061 |
0.000 |
3.026 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.706 |
3.102 |
0.000 |
y |
3.102 |
-47.411 |
0.000 |
z |
0.000 |
0.000 |
-40.273 |
|
Traceless |
| x | y | z |
x |
5.136 |
3.102 |
0.000 |
y |
3.102 |
-7.922 |
0.000 |
z |
0.000 |
0.000 |
2.786 |
|
Polar |
3z2-r2 | 5.572 |
x2-y2 | 8.705 |
xy | 3.102 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.828 |
0.678 |
0.000 |
y |
0.678 |
13.460 |
0.000 |
z |
0.000 |
0.000 |
6.623 |
<r2> (average value of r
2) Å
2
<r2> |
180.031 |
(<r2>)1/2 |
13.418 |