Vibrational Frequencies calculated at HSEh1PBE/6-31G*
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' |
3500 |
3329 |
2.33 |
|
|
|
2 |
A' |
3160 |
3005 |
52.45 |
|
|
|
3 |
A' |
3140 |
2986 |
45.88 |
|
|
|
4 |
A' |
3066 |
2916 |
4.07 |
|
|
|
5 |
A' |
2952 |
2807 |
87.07 |
|
|
|
6 |
A' |
1703 |
1620 |
35.25 |
|
|
|
7 |
A' |
1538 |
1462 |
5.56 |
|
|
|
8 |
A' |
1522 |
1448 |
4.65 |
|
|
|
9 |
A' |
1441 |
1371 |
17.74 |
|
|
|
10 |
A' |
1399 |
1330 |
19.53 |
|
|
|
11 |
A' |
1225 |
1165 |
5.68 |
|
|
|
12 |
A' |
1182 |
1124 |
23.43 |
|
|
|
13 |
A' |
1020 |
970 |
4.44 |
|
|
|
14 |
A' |
887 |
843 |
132.46 |
|
|
|
15 |
A' |
842 |
801 |
2.27 |
|
|
|
16 |
A' |
477 |
453 |
12.06 |
|
|
|
17 |
A' |
365 |
347 |
0.10 |
|
|
|
18 |
A' |
270 |
257 |
0.23 |
|
|
|
19 |
A" |
3591 |
3415 |
0.56 |
|
|
|
20 |
A" |
3155 |
3000 |
0.09 |
|
|
|
21 |
A" |
3138 |
2984 |
20.29 |
|
|
|
22 |
A" |
3062 |
2912 |
41.95 |
|
|
|
23 |
A" |
1516 |
1442 |
0.10 |
|
|
|
24 |
A" |
1511 |
1437 |
0.34 |
|
|
|
25 |
A" |
1445 |
1374 |
18.62 |
|
|
|
26 |
A" |
1405 |
1337 |
0.09 |
|
|
|
27 |
A" |
1287 |
1224 |
0.06 |
|
|
|
28 |
A" |
1060 |
1008 |
1.05 |
|
|
|
29 |
A" |
977 |
929 |
0.55 |
|
|
|
30 |
A" |
940 |
894 |
0.47 |
|
|
|
31 |
A" |
407 |
387 |
7.09 |
|
|
|
32 |
A" |
301 |
286 |
41.30 |
|
|
|
33 |
A" |
219 |
208 |
6.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26851.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 25536.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.014 |
|
|
|
2 |
N |
-0.743 |
|
|
|
3 |
H |
0.134 |
|
|
|
4 |
C |
-0.502 |
|
|
|
5 |
C |
-0.502 |
|
|
|
6 |
H |
0.310 |
|
|
|
7 |
H |
0.310 |
|
|
|
8 |
H |
0.180 |
|
|
|
9 |
H |
0.180 |
|
|
|
10 |
H |
0.164 |
|
|
|
11 |
H |
0.164 |
|
|
|
12 |
H |
0.159 |
|
|
|
13 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.989 |
0.948 |
0.000 |
1.370 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.722 |
-0.581 |
0.000 |
y |
-0.581 |
-24.169 |
0.000 |
z |
0.000 |
0.000 |
-26.073 |
|
Traceless |
| x | y | z |
x |
-4.601 |
-0.581 |
0.000 |
y |
-0.581 |
3.729 |
0.000 |
z |
0.000 |
0.000 |
0.872 |
|
Polar |
3z2-r2 | 1.744 |
x2-y2 | -5.554 |
xy | -0.581 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.598 |
-0.476 |
0.000 |
y |
-0.476 |
5.938 |
0.000 |
z |
0.000 |
0.000 |
6.335 |
<r2> (average value of r
2) Å
2
<r2> |
92.637 |
(<r2>)1/2 |
9.625 |