Vibrational Frequencies calculated at HSEh1PBE/daug-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' |
3299 |
3299 |
0.22 |
119.52 |
0.10 |
0.18 |
2 |
A' |
3273 |
3273 |
0.23 |
53.71 |
0.60 |
0.75 |
3 |
A' |
3254 |
3254 |
0.64 |
88.52 |
0.36 |
0.52 |
4 |
A' |
1618 |
1618 |
10.77 |
2.94 |
0.02 |
0.05 |
5 |
A' |
1485 |
1485 |
31.95 |
40.78 |
0.18 |
0.30 |
6 |
A' |
1415 |
1415 |
6.94 |
3.69 |
0.08 |
0.15 |
7 |
A' |
1259 |
1259 |
7.08 |
17.54 |
0.09 |
0.16 |
8 |
A' |
1167 |
1167 |
19.30 |
1.64 |
0.43 |
0.60 |
9 |
A' |
1139 |
1139 |
8.83 |
14.69 |
0.08 |
0.16 |
10 |
A' |
1050 |
1050 |
5.55 |
2.47 |
0.58 |
0.74 |
11 |
A' |
943 |
943 |
23.91 |
3.07 |
0.24 |
0.39 |
12 |
A' |
927 |
927 |
0.60 |
3.10 |
0.46 |
0.63 |
13 |
A' |
926 |
926 |
15.50 |
2.31 |
0.13 |
0.23 |
14 |
A" |
928 |
928 |
5.82 |
0.32 |
0.75 |
0.86 |
15 |
A" |
893 |
893 |
0.14 |
0.60 |
0.75 |
0.86 |
16 |
A" |
792 |
792 |
63.74 |
0.11 |
0.75 |
0.86 |
17 |
A" |
661 |
661 |
1.39 |
0.21 |
0.75 |
0.86 |
18 |
A" |
618 |
618 |
13.64 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12823.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12823.2 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.246 |
|
|
|
2 |
C |
-0.065 |
|
|
|
3 |
C |
-0.940 |
|
|
|
4 |
N |
-0.675 |
|
|
|
5 |
O |
-0.753 |
|
|
|
6 |
H |
0.571 |
|
|
|
7 |
H |
1.054 |
|
|
|
8 |
H |
1.054 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.535 |
1.519 |
0.000 |
2.955 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.534 |
-2.686 |
0.000 |
y |
-2.686 |
-25.222 |
0.000 |
z |
0.000 |
0.000 |
-30.143 |
|
Traceless |
| x | y | z |
x |
-0.852 |
-2.686 |
0.000 |
y |
-2.686 |
4.117 |
0.000 |
z |
0.000 |
0.000 |
-3.265 |
|
Polar |
3z2-r2 | -6.530 |
x2-y2 | -3.313 |
xy | -2.686 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.032 |
-0.081 |
0.000 |
y |
-0.081 |
7.695 |
0.000 |
z |
0.000 |
0.000 |
4.463 |
<r2> (average value of r
2) Å
2
<r2> |
76.178 |
(<r2>)1/2 |
8.728 |