Vibrational Frequencies calculated at HSEh1PBE/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' |
3165 |
3045 |
14.42 |
|
|
|
2 |
A' |
3159 |
3038 |
26.09 |
|
|
|
3 |
A' |
3066 |
2949 |
15.60 |
|
|
|
4 |
A' |
3062 |
2945 |
3.92 |
|
|
|
5 |
A' |
2383 |
2292 |
10.02 |
|
|
|
6 |
A' |
1483 |
1427 |
9.08 |
|
|
|
7 |
A' |
1470 |
1414 |
9.87 |
|
|
|
8 |
A' |
1401 |
1347 |
2.73 |
|
|
|
9 |
A' |
1339 |
1288 |
7.55 |
|
|
|
10 |
A' |
1190 |
1145 |
3.24 |
|
|
|
11 |
A' |
1118 |
1075 |
4.73 |
|
|
|
12 |
A' |
947 |
911 |
1.05 |
|
|
|
13 |
A' |
788 |
758 |
0.64 |
|
|
|
14 |
A' |
555 |
534 |
1.18 |
|
|
|
15 |
A' |
352 |
339 |
0.14 |
|
|
|
16 |
A' |
289 |
278 |
0.73 |
|
|
|
17 |
A' |
221 |
213 |
1.72 |
|
|
|
18 |
A" |
3165 |
3044 |
9.68 |
|
|
|
19 |
A" |
3156 |
3035 |
0.15 |
|
|
|
20 |
A" |
3065 |
2948 |
15.32 |
|
|
|
21 |
A" |
1459 |
1403 |
3.44 |
|
|
|
22 |
A" |
1456 |
1400 |
0.63 |
|
|
|
23 |
A" |
1380 |
1328 |
3.82 |
|
|
|
24 |
A" |
1314 |
1264 |
0.60 |
|
|
|
25 |
A" |
1146 |
1102 |
2.46 |
|
|
|
26 |
A" |
974 |
937 |
0.50 |
|
|
|
27 |
A" |
930 |
895 |
2.34 |
|
|
|
28 |
A" |
576 |
555 |
0.06 |
|
|
|
29 |
A" |
229 |
220 |
0.02 |
|
|
|
30 |
A" |
188 |
181 |
3.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 22512.0 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 21654.3 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 HSEh1PBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.141 |
|
|
|
2 |
C |
-0.016 |
|
|
|
3 |
C |
-0.194 |
|
|
|
4 |
C |
-0.034 |
|
|
|
5 |
C |
-0.034 |
|
|
|
6 |
H |
0.074 |
|
|
|
7 |
H |
0.050 |
|
|
|
8 |
H |
0.062 |
|
|
|
9 |
H |
0.060 |
|
|
|
10 |
H |
0.050 |
|
|
|
11 |
H |
0.062 |
|
|
|
12 |
H |
0.060 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.103 |
3.723 |
0.000 |
3.883 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.353 |
1.598 |
0.000 |
y |
1.598 |
-38.525 |
0.000 |
z |
0.000 |
0.000 |
-29.832 |
|
Traceless |
| x | y | z |
x |
3.825 |
1.598 |
0.000 |
y |
1.598 |
-8.432 |
0.000 |
z |
0.000 |
0.000 |
4.607 |
|
Polar |
3z2-r2 | 9.214 |
x2-y2 | 8.172 |
xy | 1.598 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.809 |
-0.579 |
0.000 |
y |
-0.579 |
8.278 |
0.000 |
z |
0.000 |
0.000 |
6.536 |
<r2> (average value of r
2) Å
2
<r2> |
128.668 |
(<r2>)1/2 |
11.343 |