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' |
3213 |
3066 |
5.05 |
64.03 |
0.69 |
0.82 |
2 |
A' |
3164 |
3019 |
19.27 |
73.91 |
0.71 |
0.83 |
3 |
A' |
3088 |
2947 |
2.47 |
101.63 |
0.00 |
0.01 |
4 |
A' |
3082 |
2941 |
16.12 |
95.05 |
0.08 |
0.15 |
5 |
A' |
3076 |
2936 |
14.35 |
120.27 |
0.00 |
0.01 |
6 |
A' |
1866 |
1781 |
237.60 |
3.20 |
0.34 |
0.51 |
7 |
A' |
1530 |
1460 |
6.14 |
1.15 |
0.71 |
0.83 |
8 |
A' |
1508 |
1439 |
2.01 |
22.53 |
0.75 |
0.86 |
9 |
A' |
1479 |
1411 |
13.25 |
14.48 |
0.73 |
0.84 |
10 |
A' |
1443 |
1377 |
9.82 |
5.12 |
0.73 |
0.84 |
11 |
A' |
1414 |
1349 |
100.06 |
3.54 |
0.74 |
0.85 |
12 |
A' |
1390 |
1326 |
16.26 |
3.16 |
0.61 |
0.76 |
13 |
A' |
1307 |
1247 |
385.47 |
0.38 |
0.26 |
0.41 |
14 |
A' |
1152 |
1099 |
20.32 |
6.34 |
0.16 |
0.27 |
15 |
A' |
1107 |
1056 |
77.86 |
2.72 |
0.75 |
0.86 |
16 |
A' |
1018 |
971 |
5.83 |
1.05 |
0.21 |
0.34 |
17 |
A' |
972 |
927 |
3.90 |
2.17 |
0.18 |
0.31 |
18 |
A' |
878 |
838 |
6.54 |
8.35 |
0.35 |
0.52 |
19 |
A' |
649 |
619 |
7.01 |
7.42 |
0.33 |
0.49 |
20 |
A' |
430 |
410 |
0.90 |
0.34 |
0.69 |
0.82 |
21 |
A' |
373 |
356 |
10.41 |
2.50 |
0.32 |
0.48 |
22 |
A' |
195 |
186 |
5.26 |
0.28 |
0.66 |
0.80 |
23 |
A" |
3168 |
3024 |
29.24 |
30.83 |
0.75 |
0.86 |
24 |
A" |
3166 |
3021 |
3.28 |
55.85 |
0.75 |
0.86 |
25 |
A" |
3128 |
2985 |
11.01 |
77.07 |
0.75 |
0.86 |
26 |
A" |
1496 |
1428 |
6.24 |
18.91 |
0.75 |
0.86 |
27 |
A" |
1485 |
1417 |
9.04 |
15.80 |
0.75 |
0.86 |
28 |
A" |
1301 |
1241 |
0.69 |
10.95 |
0.75 |
0.86 |
29 |
A" |
1186 |
1132 |
4.80 |
1.31 |
0.75 |
0.86 |
30 |
A" |
1066 |
1017 |
8.43 |
0.56 |
0.75 |
0.86 |
31 |
A" |
810 |
773 |
1.10 |
0.20 |
0.75 |
0.86 |
32 |
A" |
607 |
580 |
4.91 |
1.34 |
0.75 |
0.86 |
33 |
A" |
269 |
257 |
1.03 |
0.01 |
0.75 |
0.86 |
34 |
A" |
157 |
150 |
4.23 |
0.01 |
0.75 |
0.86 |
35 |
A" |
61 |
58 |
0.03 |
0.33 |
0.75 |
0.86 |
36 |
A" |
47 |
45 |
0.96 |
0.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 26138.9 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 24944.4 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 |
C |
-0.463 |
|
|
|
2 |
C |
0.593 |
|
|
|
3 |
O |
-0.463 |
|
|
|
4 |
O |
-0.473 |
|
|
|
5 |
C |
-0.001 |
|
|
|
6 |
C |
-0.415 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.167 |
|
|
|
9 |
H |
0.167 |
|
|
|
10 |
H |
0.145 |
|
|
|
11 |
H |
0.145 |
|
|
|
12 |
H |
0.138 |
|
|
|
13 |
H |
0.147 |
|
|
|
14 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.269 |
1.947 |
0.000 |
1.965 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.025 |
-1.022 |
0.000 |
y |
-1.022 |
-41.885 |
0.000 |
z |
0.000 |
0.000 |
-35.079 |
|
Traceless |
| x | y | z |
x |
8.457 |
-1.022 |
0.000 |
y |
-1.022 |
-9.334 |
0.000 |
z |
0.000 |
0.000 |
0.876 |
|
Polar |
3z2-r2 | 1.753 |
x2-y2 | 11.861 |
xy | -1.022 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.540 |
0.466 |
0.000 |
y |
0.466 |
7.346 |
0.000 |
z |
0.000 |
0.000 |
5.682 |
<r2> (average value of r
2) Å
2
<r2> |
199.799 |
(<r2>)1/2 |
14.135 |