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' |
3225 |
3067 |
1.90 |
|
|
|
2 |
A' |
3200 |
3044 |
6.76 |
|
|
|
3 |
A' |
3163 |
3008 |
20.98 |
|
|
|
4 |
A' |
3076 |
2926 |
16.18 |
|
|
|
5 |
A' |
3046 |
2897 |
14.94 |
|
|
|
6 |
A' |
2374 |
2258 |
29.85 |
|
|
|
7 |
A' |
1734 |
1649 |
28.80 |
|
|
|
8 |
A' |
1534 |
1459 |
6.04 |
|
|
|
9 |
A' |
1490 |
1417 |
12.23 |
|
|
|
10 |
A' |
1445 |
1374 |
7.60 |
|
|
|
11 |
A' |
1400 |
1332 |
7.68 |
|
|
|
12 |
A' |
1348 |
1282 |
1.21 |
|
|
|
13 |
A' |
1311 |
1247 |
2.31 |
|
|
|
14 |
A' |
1132 |
1077 |
3.38 |
|
|
|
15 |
A' |
1088 |
1034 |
4.65 |
|
|
|
16 |
A' |
1004 |
954 |
1.85 |
|
|
|
17 |
A' |
919 |
874 |
4.30 |
|
|
|
18 |
A' |
583 |
555 |
0.64 |
|
|
|
19 |
A' |
514 |
489 |
0.08 |
|
|
|
20 |
A' |
262 |
249 |
1.33 |
|
|
|
21 |
A' |
148 |
140 |
4.19 |
|
|
|
22 |
A" |
3152 |
2998 |
23.25 |
|
|
|
23 |
A" |
3073 |
2923 |
9.16 |
|
|
|
24 |
A" |
1528 |
1453 |
9.18 |
|
|
|
25 |
A" |
1303 |
1239 |
0.10 |
|
|
|
26 |
A" |
1114 |
1059 |
1.39 |
|
|
|
27 |
A" |
1008 |
958 |
30.34 |
|
|
|
28 |
A" |
858 |
816 |
9.67 |
|
|
|
29 |
A" |
742 |
706 |
0.48 |
|
|
|
30 |
A" |
499 |
475 |
6.83 |
|
|
|
31 |
A" |
283 |
269 |
0.01 |
|
|
|
32 |
A" |
183 |
174 |
0.04 |
|
|
|
33 |
A" |
126 |
120 |
3.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 23932.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 22759.4 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 |
-0.482 |
|
|
|
2 |
C |
0.311 |
|
|
|
3 |
H |
0.210 |
|
|
|
4 |
C |
-0.183 |
|
|
|
5 |
H |
0.194 |
|
|
|
6 |
C |
-0.094 |
|
|
|
7 |
H |
0.196 |
|
|
|
8 |
H |
0.196 |
|
|
|
9 |
C |
-0.367 |
|
|
|
10 |
H |
0.186 |
|
|
|
11 |
H |
0.184 |
|
|
|
12 |
H |
0.184 |
|
|
|
13 |
C |
-0.533 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.139 |
-4.371 |
0.000 |
4.866 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.465 |
6.935 |
0.000 |
y |
6.935 |
-44.602 |
0.000 |
z |
0.000 |
0.000 |
-36.743 |
|
Traceless |
| x | y | z |
x |
3.208 |
6.935 |
0.000 |
y |
6.935 |
-7.498 |
0.000 |
z |
0.000 |
0.000 |
4.290 |
|
Polar |
3z2-r2 | 8.581 |
x2-y2 | 7.137 |
xy | 6.935 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.789 |
-1.852 |
0.000 |
y |
-1.852 |
12.417 |
0.000 |
z |
0.000 |
0.000 |
5.048 |
<r2> (average value of r
2) Å
2
<r2> |
225.582 |
(<r2>)1/2 |
15.019 |