Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
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 |
3173 |
3030 |
5.11 |
|
|
|
2 |
A |
3161 |
3018 |
21.66 |
|
|
|
3 |
A |
3152 |
3009 |
13.17 |
|
|
|
4 |
A |
3094 |
2955 |
20.69 |
|
|
|
5 |
A |
3085 |
2946 |
4.87 |
|
|
|
6 |
A |
3074 |
2935 |
39.90 |
|
|
|
7 |
A |
1893 |
1808 |
454.99 |
|
|
|
8 |
A |
1529 |
1460 |
1.13 |
|
|
|
9 |
A |
1501 |
1433 |
9.09 |
|
|
|
10 |
A |
1464 |
1398 |
10.13 |
|
|
|
11 |
A |
1405 |
1342 |
25.93 |
|
|
|
12 |
A |
1350 |
1289 |
2.21 |
|
|
|
13 |
A |
1313 |
1254 |
15.98 |
|
|
|
14 |
A |
1265 |
1208 |
13.00 |
|
|
|
15 |
A |
1229 |
1173 |
36.90 |
|
|
|
16 |
A |
1201 |
1147 |
5.32 |
|
|
|
17 |
A |
1199 |
1145 |
194.74 |
|
|
|
18 |
A |
1102 |
1053 |
31.09 |
|
|
|
19 |
A |
1090 |
1041 |
54.72 |
|
|
|
20 |
A |
1024 |
978 |
17.89 |
|
|
|
21 |
A |
953 |
910 |
3.93 |
|
|
|
22 |
A |
904 |
863 |
9.51 |
|
|
|
23 |
A |
889 |
849 |
12.25 |
|
|
|
24 |
A |
820 |
783 |
4.46 |
|
|
|
25 |
A |
688 |
657 |
4.73 |
|
|
|
26 |
A |
643 |
614 |
4.87 |
|
|
|
27 |
A |
534 |
509 |
3.36 |
|
|
|
28 |
A |
491 |
469 |
3.54 |
|
|
|
29 |
A |
209 |
199 |
2.32 |
|
|
|
30 |
A |
151 |
144 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21793.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20808.7 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.347 |
|
|
|
2 |
C |
-0.246 |
|
|
|
3 |
C |
-0.353 |
|
|
|
4 |
C |
-0.119 |
|
|
|
5 |
O |
-0.290 |
|
|
|
6 |
O |
-0.465 |
|
|
|
7 |
H |
0.207 |
|
|
|
8 |
H |
0.208 |
|
|
|
9 |
H |
0.190 |
|
|
|
10 |
H |
0.180 |
|
|
|
11 |
H |
0.173 |
|
|
|
12 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-4.639 |
1.635 |
0.434 |
4.938 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.080 |
1.891 |
0.280 |
y |
1.891 |
-35.479 |
-0.122 |
z |
0.280 |
-0.122 |
-33.670 |
|
Traceless |
| x | y | z |
x |
-6.506 |
1.891 |
0.280 |
y |
1.891 |
1.896 |
-0.122 |
z |
0.280 |
-0.122 |
4.609 |
|
Polar |
3z2-r2 | 9.219 |
x2-y2 | -5.601 |
xy | 1.891 |
xz | 0.280 |
yz | -0.122 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.874 |
0.372 |
-0.098 |
y |
0.372 |
7.231 |
0.035 |
z |
-0.098 |
0.035 |
5.935 |
<r2> (average value of r
2) Å
2
<r2> |
139.735 |
(<r2>)1/2 |
11.821 |