Vibrational Frequencies calculated at wB97X-D/cc-pVDZ
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' |
3156 |
3006 |
26.52 |
|
|
|
2 |
A' |
3082 |
2936 |
25.70 |
|
|
|
3 |
A' |
3071 |
2926 |
0.37 |
|
|
|
4 |
A' |
3060 |
2915 |
25.84 |
|
|
|
5 |
A' |
2394 |
2281 |
15.32 |
|
|
|
6 |
A' |
1516 |
1444 |
9.37 |
|
|
|
7 |
A' |
1505 |
1434 |
2.05 |
|
|
|
8 |
A' |
1478 |
1408 |
4.91 |
|
|
|
9 |
A' |
1436 |
1368 |
4.32 |
|
|
|
10 |
A' |
1403 |
1337 |
2.49 |
|
|
|
11 |
A' |
1316 |
1253 |
1.19 |
|
|
|
12 |
A' |
1128 |
1074 |
3.84 |
|
|
|
13 |
A' |
1066 |
1015 |
0.16 |
|
|
|
14 |
A' |
971 |
925 |
2.38 |
|
|
|
15 |
A' |
894 |
852 |
2.12 |
|
|
|
16 |
A' |
536 |
511 |
1.05 |
|
|
|
17 |
A' |
356 |
339 |
0.05 |
|
|
|
18 |
A' |
167 |
159 |
6.80 |
|
|
|
19 |
A" |
3145 |
2996 |
48.74 |
|
|
|
20 |
A" |
3128 |
2980 |
0.71 |
|
|
|
21 |
A" |
3113 |
2965 |
0.16 |
|
|
|
22 |
A" |
1509 |
1437 |
11.01 |
|
|
|
23 |
A" |
1337 |
1274 |
0.04 |
|
|
|
24 |
A" |
1269 |
1209 |
0.03 |
|
|
|
25 |
A" |
1136 |
1082 |
0.14 |
|
|
|
26 |
A" |
882 |
840 |
0.22 |
|
|
|
27 |
A" |
749 |
713 |
3.50 |
|
|
|
28 |
A" |
388 |
370 |
0.25 |
|
|
|
29 |
A" |
229 |
218 |
0.01 |
|
|
|
30 |
A" |
95 |
91 |
4.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22757.2 cm
-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 21678.5 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 wB97X-D/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.476 |
|
|
|
2 |
C |
0.038 |
|
|
|
3 |
C |
-0.046 |
|
|
|
4 |
C |
-0.242 |
|
|
|
5 |
C |
-0.511 |
|
|
|
6 |
H |
0.199 |
|
|
|
7 |
H |
0.199 |
|
|
|
8 |
H |
0.176 |
|
|
|
9 |
H |
0.176 |
|
|
|
10 |
H |
0.171 |
|
|
|
11 |
H |
0.159 |
|
|
|
12 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.341 |
0.077 |
0.000 |
4.342 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.541 |
0.929 |
0.000 |
y |
0.929 |
-30.224 |
0.000 |
z |
0.000 |
0.000 |
-30.486 |
|
Traceless |
| x | y | z |
x |
-13.186 |
0.929 |
0.000 |
y |
0.929 |
6.790 |
0.000 |
z |
0.000 |
0.000 |
6.396 |
|
Polar |
3z2-r2 | 12.792 |
x2-y2 | -13.317 |
xy | 0.929 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.777 |
-0.194 |
0.000 |
y |
-0.194 |
6.383 |
0.000 |
z |
0.000 |
0.000 |
6.000 |
<r2> (average value of r
2) Å
2
<r2> |
159.707 |
(<r2>)1/2 |
12.638 |