Vibrational Frequencies calculated at B97D3/TZVP
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' |
3462 |
3412 |
0.37 |
|
|
|
2 |
A' |
3049 |
3005 |
42.85 |
|
|
|
3 |
A' |
2997 |
2953 |
57.68 |
|
|
|
4 |
A' |
2865 |
2824 |
199.45 |
|
|
|
5 |
A' |
1491 |
1469 |
1.69 |
|
|
|
6 |
A' |
1465 |
1443 |
9.06 |
|
|
|
7 |
A' |
1442 |
1421 |
1.61 |
|
|
|
8 |
A' |
1243 |
1225 |
0.17 |
|
|
|
9 |
A' |
1159 |
1143 |
6.15 |
|
|
|
10 |
A' |
921 |
908 |
1.12 |
|
|
|
11 |
A' |
758 |
747 |
129.41 |
|
|
|
12 |
A' |
381 |
376 |
6.34 |
|
|
|
13 |
A' |
263 |
259 |
3.04 |
|
|
|
14 |
A" |
3048 |
3004 |
31.38 |
|
|
|
15 |
A" |
2997 |
2953 |
29.10 |
|
|
|
16 |
A" |
2858 |
2817 |
59.13 |
|
|
|
17 |
A" |
1492 |
1470 |
11.17 |
|
|
|
18 |
A" |
1460 |
1439 |
2.13 |
|
|
|
19 |
A" |
1446 |
1425 |
8.31 |
|
|
|
20 |
A" |
1415 |
1395 |
2.37 |
|
|
|
21 |
A" |
1131 |
1115 |
32.41 |
|
|
|
22 |
A" |
1077 |
1061 |
0.01 |
|
|
|
23 |
A" |
1016 |
1001 |
9.82 |
|
|
|
24 |
A" |
234 |
230 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19833.5 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 19547.9 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.293 |
|
|
|
2 |
H |
0.192 |
|
|
|
3 |
C |
-0.257 |
|
|
|
4 |
C |
-0.257 |
|
|
|
5 |
H |
0.077 |
|
|
|
6 |
H |
0.077 |
|
|
|
7 |
H |
0.112 |
|
|
|
8 |
H |
0.112 |
|
|
|
9 |
H |
0.118 |
|
|
|
10 |
H |
0.118 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.935 |
-0.343 |
0.000 |
0.996 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.046 |
-2.254 |
0.000 |
y |
-2.254 |
-21.604 |
0.000 |
z |
0.000 |
0.000 |
-19.873 |
|
Traceless |
| x | y | z |
x |
-0.308 |
-2.254 |
0.000 |
y |
-2.254 |
-1.144 |
0.000 |
z |
0.000 |
0.000 |
1.452 |
|
Polar |
3z2-r2 | 2.904 |
x2-y2 | 0.558 |
xy | -2.254 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.879 |
0.037 |
0.000 |
y |
0.037 |
5.132 |
0.000 |
z |
0.000 |
0.000 |
5.889 |
<r2> (average value of r
2) Å
2
<r2> |
57.675 |
(<r2>)1/2 |
7.594 |