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' |
3548 |
3374 |
0.44 |
|
|
|
2 |
A' |
3148 |
2994 |
36.68 |
|
|
|
3 |
A' |
3094 |
2943 |
54.59 |
|
|
|
4 |
A' |
2970 |
2825 |
149.06 |
|
|
|
5 |
A' |
1547 |
1472 |
1.43 |
|
|
|
6 |
A' |
1524 |
1450 |
11.32 |
|
|
|
7 |
A' |
1495 |
1421 |
1.64 |
|
|
|
8 |
A' |
1288 |
1225 |
0.17 |
|
|
|
9 |
A' |
1205 |
1146 |
6.82 |
|
|
|
10 |
A' |
978 |
930 |
3.58 |
|
|
|
11 |
A' |
805 |
765 |
129.34 |
|
|
|
12 |
A' |
388 |
369 |
6.44 |
|
|
|
13 |
A' |
276 |
262 |
2.89 |
|
|
|
14 |
A" |
3147 |
2993 |
25.41 |
|
|
|
15 |
A" |
3095 |
2943 |
24.87 |
|
|
|
16 |
A" |
2964 |
2819 |
48.52 |
|
|
|
17 |
A" |
1546 |
1470 |
13.72 |
|
|
|
18 |
A" |
1513 |
1439 |
3.86 |
|
|
|
19 |
A" |
1502 |
1428 |
8.56 |
|
|
|
20 |
A" |
1463 |
1392 |
1.13 |
|
|
|
21 |
A" |
1216 |
1156 |
31.92 |
|
|
|
22 |
A" |
1118 |
1063 |
0.74 |
|
|
|
23 |
A" |
1048 |
997 |
9.27 |
|
|
|
24 |
A" |
248 |
236 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20562.6 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 19555.0 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 |
N |
-0.551 |
|
|
|
2 |
H |
0.317 |
|
|
|
3 |
C |
-0.370 |
|
|
|
4 |
C |
-0.370 |
|
|
|
5 |
H |
0.139 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.175 |
|
|
|
9 |
H |
0.173 |
|
|
|
10 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.984 |
-0.364 |
0.000 |
1.049 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.549 |
-2.165 |
0.000 |
y |
-2.165 |
-21.039 |
0.000 |
z |
0.000 |
0.000 |
-19.446 |
|
Traceless |
| x | y | z |
x |
-0.306 |
-2.165 |
0.000 |
y |
-2.165 |
-1.042 |
0.000 |
z |
0.000 |
0.000 |
1.348 |
|
Polar |
3z2-r2 | 2.697 |
x2-y2 | 0.491 |
xy | -2.165 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.034 |
-0.129 |
0.000 |
y |
-0.129 |
4.249 |
0.000 |
z |
0.000 |
0.000 |
5.005 |
<r2> (average value of r
2) Å
2
<r2> |
56.724 |
(<r2>)1/2 |
7.532 |