Vibrational Frequencies calculated at HSEh1PBE/aug-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' |
3789 |
3645 |
54.34 |
|
|
|
2 |
A' |
3559 |
3425 |
6.75 |
|
|
|
3 |
A' |
3182 |
3061 |
9.39 |
|
|
|
4 |
A' |
3068 |
2952 |
5.05 |
|
|
|
5 |
A' |
1763 |
1696 |
255.73 |
|
|
|
6 |
A' |
1463 |
1407 |
37.52 |
|
|
|
7 |
A' |
1437 |
1383 |
60.47 |
|
|
|
8 |
A' |
1364 |
1313 |
0.20 |
|
|
|
9 |
A' |
1269 |
1222 |
93.83 |
|
|
|
10 |
A' |
1113 |
1071 |
173.28 |
|
|
|
11 |
A' |
1006 |
968 |
29.36 |
|
|
|
12 |
A' |
890 |
856 |
1.14 |
|
|
|
13 |
A' |
551 |
530 |
39.41 |
|
|
|
14 |
A' |
423 |
407 |
2.02 |
|
|
|
15 |
A" |
3147 |
3028 |
4.25 |
|
|
|
16 |
A" |
1443 |
1389 |
8.93 |
|
|
|
17 |
A" |
1052 |
1012 |
6.10 |
|
|
|
18 |
A" |
844 |
812 |
25.66 |
|
|
|
19 |
A" |
633 |
609 |
116.93 |
|
|
|
20 |
A" |
534 |
514 |
18.42 |
|
|
|
21 |
A" |
127 |
122 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16328.3 cm
-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 15711.1 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 HSEh1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.435 |
|
|
|
2 |
C |
0.561 |
|
|
|
3 |
N |
-0.373 |
|
|
|
4 |
O |
-0.513 |
|
|
|
5 |
H |
-0.171 |
|
|
|
6 |
H |
-0.035 |
|
|
|
7 |
H |
-0.035 |
|
|
|
8 |
H |
-0.008 |
|
|
|
9 |
H |
0.140 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.113 |
-1.206 |
0.000 |
1.642 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.637 |
-1.405 |
0.000 |
y |
-1.405 |
-27.590 |
0.000 |
z |
0.000 |
0.000 |
-25.302 |
|
Traceless |
| x | y | z |
x |
5.809 |
-1.405 |
0.000 |
y |
-1.405 |
-4.620 |
0.000 |
z |
0.000 |
0.000 |
-1.188 |
|
Polar |
3z2-r2 | -2.377 |
x2-y2 | 6.953 |
xy | -1.405 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.229 |
0.089 |
0.000 |
y |
0.089 |
6.983 |
0.000 |
z |
0.000 |
0.000 |
4.481 |
<r2> (average value of r
2) Å
2
<r2> |
74.931 |
(<r2>)1/2 |
8.656 |