Vibrational Frequencies calculated at HF/Def2TZVPP
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 |
3278 |
2971 |
13.66 |
|
|
|
2 |
A |
3277 |
2970 |
28.24 |
|
|
|
3 |
A |
3244 |
2940 |
7.21 |
|
|
|
4 |
A |
3244 |
2940 |
20.57 |
|
|
|
5 |
A |
3203 |
2903 |
31.73 |
|
|
|
6 |
A |
3203 |
2903 |
31.53 |
|
|
|
7 |
A |
3159 |
2863 |
9.45 |
|
|
|
8 |
A |
3158 |
2862 |
97.42 |
|
|
|
9 |
A |
2201 |
1995 |
32.72 |
|
|
|
10 |
A |
1630 |
1478 |
4.15 |
|
|
|
11 |
A |
1610 |
1459 |
7.89 |
|
|
|
12 |
A |
1601 |
1451 |
5.00 |
|
|
|
13 |
A |
1600 |
1450 |
5.40 |
|
|
|
14 |
A |
1569 |
1422 |
0.03 |
|
|
|
15 |
A |
1532 |
1389 |
1.10 |
|
|
|
16 |
A |
1532 |
1388 |
9.38 |
|
|
|
17 |
A |
1420 |
1287 |
30.85 |
|
|
|
18 |
A |
1240 |
1124 |
0.16 |
|
|
|
19 |
A |
1187 |
1076 |
3.40 |
|
|
|
20 |
A |
1185 |
1074 |
3.15 |
|
|
|
21 |
A |
1163 |
1054 |
2.26 |
|
|
|
22 |
A |
1162 |
1053 |
3.04 |
|
|
|
23 |
A |
1017 |
922 |
9.83 |
|
|
|
24 |
A |
996 |
902 |
23.70 |
|
|
|
25 |
A |
878 |
796 |
0.11 |
|
|
|
26 |
A |
792 |
718 |
15.94 |
|
|
|
27 |
A |
623 |
565 |
17.08 |
|
|
|
28 |
A |
591 |
536 |
7.51 |
|
|
|
29 |
A |
324 |
293 |
0.92 |
|
|
|
30 |
A |
252 |
228 |
1.34 |
|
|
|
31 |
A |
185 |
168 |
0.13 |
|
|
|
32 |
A |
167 |
151 |
1.28 |
|
|
|
33 |
A |
152 |
138 |
1.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 26185.0 cm
-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 23734.1 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 HF/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.030 |
|
|
|
2 |
C |
-0.117 |
|
|
|
3 |
C |
-0.117 |
|
|
|
4 |
C |
-0.122 |
|
|
|
5 |
C |
-0.122 |
|
|
|
6 |
H |
0.064 |
|
|
|
7 |
H |
0.064 |
|
|
|
8 |
H |
0.060 |
|
|
|
9 |
H |
0.060 |
|
|
|
10 |
H |
0.069 |
|
|
|
11 |
H |
0.060 |
|
|
|
12 |
H |
0.060 |
|
|
|
13 |
H |
0.069 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
-0.214 |
-0.000 |
0.214 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.639 |
0.000 |
1.156 |
y |
0.000 |
-32.793 |
-0.000 |
z |
1.156 |
-0.000 |
-32.274 |
|
Traceless |
| x | y | z |
x |
3.894 |
0.000 |
1.156 |
y |
0.000 |
-2.336 |
-0.000 |
z |
1.156 |
-0.000 |
-1.558 |
|
Polar |
3z2-r2 | -3.116 |
x2-y2 | 4.154 |
xy | 0.000 |
xz | 1.156 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.047 |
0.000 |
1.215 |
y |
0.000 |
6.858 |
0.000 |
z |
1.215 |
0.000 |
7.015 |
<r2> (average value of r
2) Å
2
<r2> |
170.142 |
(<r2>)1/2 |
13.044 |